but-1-ene;4-propyl-4-(trimethoxymethyl)dodecane

C23H48O3 — CID 158535756

IUPACbut-1-ene;4-propyl-4-(trimethoxymethyl)dodecane
SMILESC=CCC.CCCCCCCCC(CCC)(CCC)C(OC)(OC)OC
InChIInChI=1S/C19H40O3.C4H8/c1-7-10-11-12-13-14-17-18(15-8-2,16-9-3)19(20-4,21-5)22-6;1-3-4-2/h7-17H2,1-6H3;3H,1,4H2,2H3
InChIKeyHNXRLFDKPVIRCB-UHFFFAOYSA-N
MW372.63 g/mol
LogP7.50
Rot. Bonds16

About but-1-ene;4-propyl-4-(trimethoxymethyl)dodecane

but-1-ene;4-propyl-4-(trimethoxymethyl)dodecane (PubChem CID 158535756) has the molecular formula C23H48O3 and a molecular weight of 372.63 g/mol. Its IUPAC name is but-1-ene;4-propyl-4-(trimethoxymethyl)dodecane.

Molecular Properties

Compound Namebut-1-ene;4-propyl-4-(trimethoxymethyl)dodecane
PubChem CID158535756
Molecular FormulaC23H48O3
Molecular Weight372.63 g/mol
Exact Mass372.36
IUPAC Namebut-1-ene;4-propyl-4-(trimethoxymethyl)dodecane
SMILESC=CCC.CCCCCCCCC(CCC)(CCC)C(OC)(OC)OC
InChIInChI=1S/C19H40O3.C4H8/c1-7-10-11-12-13-14-17-18(15-8-2,16-9-3)19(20-4,21-5)22-6;1-3-4-2/h7-17H2,1-6H3;3H,1,4H2,2H3
InChIKeyHNXRLFDKPVIRCB-UHFFFAOYSA-N
XLogP7.50
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.63
LogP ≤ 57.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

9-(2-methoxyethyl)-9-(trimethoxymethyl)nonadecane
CID 151814653
3-heptyl-3-(trimethoxymethyl)tetradecane-1,14-diamine
CID 151262909
4-propyl-4-(triethoxymethyl)dodecane
CID 151365628
5-methyl-5-(trimethoxymethyl)tridecane
CID 150316109
but-1-ene;ethane;nonane
CID 170645806
1,1,1-trimethoxy-2,2-dimethyldecane
CID 150575533
4-methoxy-5-methyl-5-propyl-4-(trimethoxymethyl)dodecane
CID 150655273
10-methoxy-10-propylicosane
CID 158279749
10-methoxy-10-propyltricosane
CID 159618690
1,1,1-trimethoxytridecane
CID 102481821
tetrakis(but-1-ene);oct-1-ene
CID 158942238
11-methoxy-11-nonyltetracosane
CID 159441841

Frequently Asked Questions

What is the IUPAC name of but-1-ene;4-propyl-4-(trimethoxymethyl)dodecane?
The IUPAC name of but-1-ene;4-propyl-4-(trimethoxymethyl)dodecane (CID 158535756) is but-1-ene;4-propyl-4-(trimethoxymethyl)dodecane.
What is the SMILES notation for but-1-ene;4-propyl-4-(trimethoxymethyl)dodecane?
The canonical SMILES for but-1-ene;4-propyl-4-(trimethoxymethyl)dodecane is C=CCC.CCCCCCCCC(CCC)(CCC)C(OC)(OC)OC.
What is the InChIKey of but-1-ene;4-propyl-4-(trimethoxymethyl)dodecane?
The InChIKey is HNXRLFDKPVIRCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H40O3.C4H8/c1-7-10-11-12-13-14-17-18(15-8-2,16-9-3)19(20-4,21-5)22-6;1-3-4-2/h7-17H2,1-6H3;3H,1,4H2,2H3.
What are the key properties of but-1-ene;4-propyl-4-(trimethoxymethyl)dodecane?
but-1-ene;4-propyl-4-(trimethoxymethyl)dodecane has a molecular weight of 372.63 g/mol, XLogP of 7.50, 16 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for but-1-ene;4-propyl-4-(trimethoxymethyl)dodecane is sourced from PubChem (CID 158535756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).