[2-(formyloxymethyl)-4-(3-methylbutoxy)-4-oxobutyl] nonanoate;[2-(methoxymethyl)-4-oxo-4-propoxybutyl] nonanoate;4-methylpentyl acetate;N-methyl-N-propylpropan-1-amine;nonanal;nonane

C71H141NO14 — CID 176969517

IUPAC[2-(formyloxymethyl)-4-(3-methylbutoxy)-4-oxobutyl] nonanoate;[2-(methoxymethyl)-4-oxo-4-propoxybutyl] nonanoate;4-methylpentyl acetate;N-methyl-N-propylpropan-1-amine;nonanal;nonane
SMILESCC(=O)OCCCC(C)C.CCCCCCCCC.CCCCCCCCC(=O)OCC(COC)CC(=O)OCCC.CCCCCCCCC(=O)OCC(COC=O)CC(=O)OCCC(C)C.CCCCCCCCC=O.CCCN(C)CCC
InChIInChI=1S/C20H36O6.C18H34O5.C9H18O.C9H20.C8H16O2.C7H17N/c1-4-5-6-7-8-9-10-19(22)26-15-18(14-24-16-21)13-20(23)25-12-11-17(2)3;1-4-6-7-8-9-10-11-17(19)23-15-16(14-21-3)13-18(20)22-12-5-2;1-2-3-4-5-6-7-8-9-10;1-3-5-7-9-8-6-4-2;1-7(2)5-4-6-10-8(3)9;1-4-6-8(3)7-5-2/h16-18H,4-15H2,1-3H3;16H,4-15H2,1-3H3;9H,2-8H2,1H3;3-9H2,1-2H3;7H,4-6H2,1-3H3;4-7H2,1-3H3
InChIKeyWZYIJVAIEOXRIJ-UHFFFAOYSA-N
MW1232.90 g/mol
LogP18.35
Rot. Bonds53

About [2-(formyloxymethyl)-4-(3-methylbutoxy)-4-oxobutyl] nonanoate;[2-(methoxymethyl)-4-oxo-4-propoxybutyl] nonanoate;4-methylpentyl acetate;N-methyl-N-propylpropan-1-amine;nonanal;nonane

[2-(formyloxymethyl)-4-(3-methylbutoxy)-4-oxobutyl] nonanoate;[2-(methoxymethyl)-4-oxo-4-propoxybutyl] nonanoate;4-methylpentyl acetate;N-methyl-N-propylpropan-1-amine;nonanal;nonane (PubChem CID 176969517) has the molecular formula C71H141NO14 and a molecular weight of 1232.90 g/mol. Its IUPAC name is [2-(formyloxymethyl)-4-(3-methylbutoxy)-4-oxobutyl] nonanoate;[2-(methoxymethyl)-4-oxo-4-propoxybutyl] nonanoate;4-methylpentyl acetate;N-methyl-N-propylpropan-1-amine;nonanal;nonane.

Molecular Properties

Compound Name[2-(formyloxymethyl)-4-(3-methylbutoxy)-4-oxobutyl] nonanoate;[2-(methoxymethyl)-4-oxo-4-propoxybutyl] nonanoate;4-methylpentyl acetate;N-methyl-N-propylpropan-1-amine;nonanal;nonane
PubChem CID176969517
Molecular FormulaC71H141NO14
Molecular Weight1232.90 g/mol
Exact Mass1232.04
IUPAC Name[2-(formyloxymethyl)-4-(3-methylbutoxy)-4-oxobutyl] nonanoate;[2-(methoxymethyl)-4-oxo-4-propoxybutyl] nonanoate;4-methylpentyl acetate;N-methyl-N-propylpropan-1-amine;nonanal;nonane
SMILESCC(=O)OCCCC(C)C.CCCCCCCCC.CCCCCCCCC(=O)OCC(COC)CC(=O)OCCC.CCCCCCCCC(=O)OCC(COC=O)CC(=O)OCCC(C)C.CCCCCCCCC=O.CCCN(C)CCC
InChIInChI=1S/C20H36O6.C18H34O5.C9H18O.C9H20.C8H16O2.C7H17N/c1-4-5-6-7-8-9-10-19(22)26-15-18(14-24-16-21)13-20(23)25-12-11-17(2)3;1-4-6-7-8-9-10-11-17(19)23-15-16(14-21-3)13-18(20)22-12-5-2;1-2-3-4-5-6-7-8-9-10;1-3-5-7-9-8-6-4-2;1-7(2)5-4-6-10-8(3)9;1-4-6-8(3)7-5-2/h16-18H,4-15H2,1-3H3;16H,4-15H2,1-3H3;9H,2-8H2,1H3;3-9H2,1-2H3;7H,4-6H2,1-3H3;4-7H2,1-3H3
InChIKeyWZYIJVAIEOXRIJ-UHFFFAOYSA-N
XLogP18.35
TPSA187.34 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds53
Heavy Atoms86
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001232.90
LogP ≤ 518.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze [2-(formyloxymethyl)-4-(3-methylbutoxy)-4-oxobutyl] nonanoate;[2-(methoxymethyl)-4-oxo-4-propoxybutyl] nonanoate;4-methylpentyl acetate;N-methyl-N-propylpropan-1-amine;nonanal;nonane with MolForge

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Related Compounds

ethane;1-methoxybutane;[4-(3-methylbutoxy)-2-(nonanoyloxymethyl)-4-oxobutyl] nonanoate;[2-(nonanoyloxymethyl)-4-oxo-4-propoxybutyl] nonanoate;propyl acetate
CID 176969474
[3-formyloxy-2-(formyloxymethyl)propyl] nonanoate
CID 168884640
10-O-(4-methylpentyl) 1-O-propyl decanedioate
CID 91736244
3-methylbutyl (Z)-hexadec-9-enoate
CID 87383164
1-O-decyl 10-O-(4-methylpentyl) decanedioate
CID 91729383
1-O-heptyl 6-O-(4-methylpentyl) hexanedioate
CID 91714018
6-O-(3-methylbutyl) 1-O-nonadecyl hexanedioate
CID 91713897
3-methylbutyl nonadecanoate
CID 139899156
3-methylbutyl tetradecanoate;tetradecane
CID 174806569
4-methylpentyl tetradec-9-enoate
CID 123622343
ethyl hexadecanoate;ethyl pentanoate;3-methylbutyl acetate
CID 159077552
ethane;2-hexyldecyl 6-[3-hydroxypropyl(6-oxohexyl)amino]hexanoate;iodomethane;7-(methoxymethyl)pentadecane
CID 167495428

Frequently Asked Questions

What is the IUPAC name of [2-(formyloxymethyl)-4-(3-methylbutoxy)-4-oxobutyl] nonanoate;[2-(methoxymethyl)-4-oxo-4-propoxybutyl] nonanoate;4-methylpentyl acetate;N-methyl-N-propylpropan-1-amine;nonanal;nonane?
The IUPAC name of [2-(formyloxymethyl)-4-(3-methylbutoxy)-4-oxobutyl] nonanoate;[2-(methoxymethyl)-4-oxo-4-propoxybutyl] nonanoate;4-methylpentyl acetate;N-methyl-N-propylpropan-1-amine;nonanal;nonane (CID 176969517) is [2-(formyloxymethyl)-4-(3-methylbutoxy)-4-oxobutyl] nonanoate;[2-(methoxymethyl)-4-oxo-4-propoxybutyl] nonanoate;4-methylpentyl acetate;N-methyl-N-propylpropan-1-amine;nonanal;nonane.
What is the SMILES notation for [2-(formyloxymethyl)-4-(3-methylbutoxy)-4-oxobutyl] nonanoate;[2-(methoxymethyl)-4-oxo-4-propoxybutyl] nonanoate;4-methylpentyl acetate;N-methyl-N-propylpropan-1-amine;nonanal;nonane?
The canonical SMILES for [2-(formyloxymethyl)-4-(3-methylbutoxy)-4-oxobutyl] nonanoate;[2-(methoxymethyl)-4-oxo-4-propoxybutyl] nonanoate;4-methylpentyl acetate;N-methyl-N-propylpropan-1-amine;nonanal;nonane is CC(=O)OCCCC(C)C.CCCCCCCCC.CCCCCCCCC(=O)OCC(COC)CC(=O)OCCC.CCCCCCCCC(=O)OCC(COC=O)CC(=O)OCCC(C)C.CCCCCCCCC=O.CCCN(C)CCC.
What is the InChIKey of [2-(formyloxymethyl)-4-(3-methylbutoxy)-4-oxobutyl] nonanoate;[2-(methoxymethyl)-4-oxo-4-propoxybutyl] nonanoate;4-methylpentyl acetate;N-methyl-N-propylpropan-1-amine;nonanal;nonane?
The InChIKey is WZYIJVAIEOXRIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H36O6.C18H34O5.C9H18O.C9H20.C8H16O2.C7H17N/c1-4-5-6-7-8-9-10-19(22)26-15-18(14-24-16-21)13-20(23)25-12-11-17(2)3;1-4-6-7-8-9-10-11-17(19)23-15-16(14-21-3)13-18(20)22-12-5-2;1-2-3-4-5-6-7-8-9-10;1-3-5-7-9-8-6-4-2;1-7(2)5-4-6-10-8(3)9;1-4-6-8(3)7-5-2/h16-18H,4-15H2,1-3H3;16H,4-15H2,1-3H3;9H,2-8H2,1H3;3-9H2,1-2H3;7H,4-6H2,1-3H3;4-7H2,1-3H3.
What are the key properties of [2-(formyloxymethyl)-4-(3-methylbutoxy)-4-oxobutyl] nonanoate;[2-(methoxymethyl)-4-oxo-4-propoxybutyl] nonanoate;4-methylpentyl acetate;N-methyl-N-propylpropan-1-amine;nonanal;nonane?
[2-(formyloxymethyl)-4-(3-methylbutoxy)-4-oxobutyl] nonanoate;[2-(methoxymethyl)-4-oxo-4-propoxybutyl] nonanoate;4-methylpentyl acetate;N-methyl-N-propylpropan-1-amine;nonanal;nonane has a molecular weight of 1232.90 g/mol, XLogP of 18.35, 53 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(formyloxymethyl)-4-(3-methylbutoxy)-4-oxobutyl] nonanoate;[2-(methoxymethyl)-4-oxo-4-propoxybutyl] nonanoate;4-methylpentyl acetate;N-methyl-N-propylpropan-1-amine;nonanal;nonane is sourced from PubChem (CID 176969517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).