ethane;ethenol;formaldehyde;methanamine;2-methyl-3-[2-[3-(2-propoxyethoxy)propoxy]ethoxy]prop-1-ene;23-oxotetracosanoic acid;propanal

C49H103NO10 — CID 164530678

IUPACethane;ethenol;formaldehyde;methanamine;2-methyl-3-[2-[3-(2-propoxyethoxy)propoxy]ethoxy]prop-1-ene;23-oxotetracosanoic acid;propanal
SMILESC=C(C)COCCOCCCOCCOCCC.C=CO.C=O.CC.CC.CC(=O)CCCCCCCCCCCCCCCCCCCCCC(=O)O.CCC=O.CN
InChIInChI=1S/C24H46O3.C14H28O4.C3H6O.C2H4O.2C2H6.CH5N.CH2O/c1-23(25)21-19-17-15-13-11-9-7-5-3-2-4-6-8-10-12-14-16-18-20-22-24(26)27;1-4-6-15-9-10-16-7-5-8-17-11-12-18-13-14(2)3;1-2-3-4;1-2-3;4*1-2/h2-22H2,1H3,(H,26,27);2,4-13H2,1,3H3;3H,2H2,1H3;2-3H,1H2;2*1-2H3;2H2,1H3;1H2
InChIKeyBPEHGWSPVAFMKB-UHFFFAOYSA-N
MW866.36 g/mol
LogP13.01
Rot. Bonds37

About ethane;ethenol;formaldehyde;methanamine;2-methyl-3-[2-[3-(2-propoxyethoxy)propoxy]ethoxy]prop-1-ene;23-oxotetracosanoic acid;propanal

ethane;ethenol;formaldehyde;methanamine;2-methyl-3-[2-[3-(2-propoxyethoxy)propoxy]ethoxy]prop-1-ene;23-oxotetracosanoic acid;propanal (PubChem CID 164530678) has the molecular formula C49H103NO10 and a molecular weight of 866.36 g/mol. Its IUPAC name is ethane;ethenol;formaldehyde;methanamine;2-methyl-3-[2-[3-(2-propoxyethoxy)propoxy]ethoxy]prop-1-ene;23-oxotetracosanoic acid;propanal.

Molecular Properties

Compound Nameethane;ethenol;formaldehyde;methanamine;2-methyl-3-[2-[3-(2-propoxyethoxy)propoxy]ethoxy]prop-1-ene;23-oxotetracosanoic acid;propanal
PubChem CID164530678
Molecular FormulaC49H103NO10
Molecular Weight866.36 g/mol
Exact Mass865.76
IUPAC Nameethane;ethenol;formaldehyde;methanamine;2-methyl-3-[2-[3-(2-propoxyethoxy)propoxy]ethoxy]prop-1-ene;23-oxotetracosanoic acid;propanal
SMILESC=C(C)COCCOCCCOCCOCCC.C=CO.C=O.CC.CC.CC(=O)CCCCCCCCCCCCCCCCCCCCCC(=O)O.CCC=O.CN
InChIInChI=1S/C24H46O3.C14H28O4.C3H6O.C2H4O.2C2H6.CH5N.CH2O/c1-23(25)21-19-17-15-13-11-9-7-5-3-2-4-6-8-10-12-14-16-18-20-22-24(26)27;1-4-6-15-9-10-16-7-5-8-17-11-12-18-13-14(2)3;1-2-3-4;1-2-3;4*1-2/h2-22H2,1H3,(H,26,27);2,4-13H2,1,3H3;3H,2H2,1H3;2-3H,1H2;2*1-2H3;2H2,1H3;1H2
InChIKeyBPEHGWSPVAFMKB-UHFFFAOYSA-N
XLogP13.01
TPSA171.68 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds37
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500866.36
LogP ≤ 513.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

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CID 10103402
6-[2-(2-propoxyethoxy)ethoxy]hexan-2-one
CID 58427327
ethenol;octadecanoic acid
CID 87216470
1-[2-(2-methylprop-2-enoxy)ethoxy]butane
CID 87922728
2-[2-(4-oxopentoxy)ethoxy]acetamide
CID 122436040
2-methylbuta-1,3-diene;octanoic acid
CID 87329143
acetic acid;dodecanoic acid;1-tetradecoxytetradecane
CID 158382459
16-oxo-16-(2-propoxyethylamino)hexadecanoic acid
CID 122592174
7-hexoxyheptan-2-one
CID 122428493
11-butoxyundecan-2-one
CID 175547866
15-pentoxypentadecanoic acid
CID 89280169
ethane;N-[2-[2-(5-ethoxypentoxy)ethoxy]ethyl]-5-oxopentanamide;methanamine;18-oxononadecanal
CID 169217801

Frequently Asked Questions

What is the IUPAC name of ethane;ethenol;formaldehyde;methanamine;2-methyl-3-[2-[3-(2-propoxyethoxy)propoxy]ethoxy]prop-1-ene;23-oxotetracosanoic acid;propanal?
The IUPAC name of ethane;ethenol;formaldehyde;methanamine;2-methyl-3-[2-[3-(2-propoxyethoxy)propoxy]ethoxy]prop-1-ene;23-oxotetracosanoic acid;propanal (CID 164530678) is ethane;ethenol;formaldehyde;methanamine;2-methyl-3-[2-[3-(2-propoxyethoxy)propoxy]ethoxy]prop-1-ene;23-oxotetracosanoic acid;propanal.
What is the SMILES notation for ethane;ethenol;formaldehyde;methanamine;2-methyl-3-[2-[3-(2-propoxyethoxy)propoxy]ethoxy]prop-1-ene;23-oxotetracosanoic acid;propanal?
The canonical SMILES for ethane;ethenol;formaldehyde;methanamine;2-methyl-3-[2-[3-(2-propoxyethoxy)propoxy]ethoxy]prop-1-ene;23-oxotetracosanoic acid;propanal is C=C(C)COCCOCCCOCCOCCC.C=CO.C=O.CC.CC.CC(=O)CCCCCCCCCCCCCCCCCCCCCC(=O)O.CCC=O.CN.
What is the InChIKey of ethane;ethenol;formaldehyde;methanamine;2-methyl-3-[2-[3-(2-propoxyethoxy)propoxy]ethoxy]prop-1-ene;23-oxotetracosanoic acid;propanal?
The InChIKey is BPEHGWSPVAFMKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H46O3.C14H28O4.C3H6O.C2H4O.2C2H6.CH5N.CH2O/c1-23(25)21-19-17-15-13-11-9-7-5-3-2-4-6-8-10-12-14-16-18-20-22-24(26)27;1-4-6-15-9-10-16-7-5-8-17-11-12-18-13-14(2)3;1-2-3-4;1-2-3;4*1-2/h2-22H2,1H3,(H,26,27);2,4-13H2,1,3H3;3H,2H2,1H3;2-3H,1H2;2*1-2H3;2H2,1H3;1H2.
What are the key properties of ethane;ethenol;formaldehyde;methanamine;2-methyl-3-[2-[3-(2-propoxyethoxy)propoxy]ethoxy]prop-1-ene;23-oxotetracosanoic acid;propanal?
ethane;ethenol;formaldehyde;methanamine;2-methyl-3-[2-[3-(2-propoxyethoxy)propoxy]ethoxy]prop-1-ene;23-oxotetracosanoic acid;propanal has a molecular weight of 866.36 g/mol, XLogP of 13.01, 37 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;ethenol;formaldehyde;methanamine;2-methyl-3-[2-[3-(2-propoxyethoxy)propoxy]ethoxy]prop-1-ene;23-oxotetracosanoic acid;propanal is sourced from PubChem (CID 164530678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).