ethane;heptane;2-methylbutane;5-methylnonane;propanal

C27H62O — CID 142120898

IUPACethane;heptane;2-methylbutane;5-methylnonane;propanal
SMILESCC.CCC(C)C.CCC=O.CCCCC(C)CCCC.CCCCCCC
InChIInChI=1S/C10H22.C7H16.C5H12.C3H6O.C2H6/c1-4-6-8-10(3)9-7-5-2;1-3-5-7-6-4-2;1-4-5(2)3;1-2-3-4;1-2/h10H,4-9H2,1-3H3;3-7H2,1-2H3;5H,4H2,1-3H3;3H,2H2,1H3;1-2H3
InChIKeyLQPWCLGLUGNTDE-UHFFFAOYSA-N
MW402.79 g/mol
LogP10.65
Rot. Bonds12

About ethane;heptane;2-methylbutane;5-methylnonane;propanal

ethane;heptane;2-methylbutane;5-methylnonane;propanal (PubChem CID 142120898) has the molecular formula C27H62O and a molecular weight of 402.79 g/mol. Its IUPAC name is ethane;heptane;2-methylbutane;5-methylnonane;propanal.

Molecular Properties

Compound Nameethane;heptane;2-methylbutane;5-methylnonane;propanal
PubChem CID142120898
Molecular FormulaC27H62O
Molecular Weight402.79 g/mol
Exact Mass402.48
IUPAC Nameethane;heptane;2-methylbutane;5-methylnonane;propanal
SMILESCC.CCC(C)C.CCC=O.CCCCC(C)CCCC.CCCCCCC
InChIInChI=1S/C10H22.C7H16.C5H12.C3H6O.C2H6/c1-4-6-8-10(3)9-7-5-2;1-3-5-7-6-4-2;1-4-5(2)3;1-2-3-4;1-2/h10H,4-9H2,1-3H3;3-7H2,1-2H3;5H,4H2,1-3H3;3H,2H2,1H3;1-2H3
InChIKeyLQPWCLGLUGNTDE-UHFFFAOYSA-N
XLogP10.65
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.79
LogP ≤ 510.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze ethane;heptane;2-methylbutane;5-methylnonane;propanal with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethane;2-methylbutane;4-methylheptane;3-methylpentane;propanal
CID 142120347
5,9-dimethylhexadecanal
CID 123900450
5-methyloctatriacontane
CID 527416
(5S)-5-methylnonadecane
CID 170848384
5,11-dimethylheptacosane
CID 6430065
5-methylicosane
CID 527472
5,17-dimethylnonacosane
CID 56936184
5,23-dimethyltritriacontane
CID 71339926
5,13,19-trimethylheptatriacontane
CID 172565409
5,15-dimethylpentatriacontane
CID 6430641
5,8,18,24-tetramethylhentriacontane
CID 6430103
3-methylheptane;octane
CID 144782281

Frequently Asked Questions

What is the IUPAC name of ethane;heptane;2-methylbutane;5-methylnonane;propanal?
The IUPAC name of ethane;heptane;2-methylbutane;5-methylnonane;propanal (CID 142120898) is ethane;heptane;2-methylbutane;5-methylnonane;propanal.
What is the SMILES notation for ethane;heptane;2-methylbutane;5-methylnonane;propanal?
The canonical SMILES for ethane;heptane;2-methylbutane;5-methylnonane;propanal is CC.CCC(C)C.CCC=O.CCCCC(C)CCCC.CCCCCCC.
What is the InChIKey of ethane;heptane;2-methylbutane;5-methylnonane;propanal?
The InChIKey is LQPWCLGLUGNTDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H22.C7H16.C5H12.C3H6O.C2H6/c1-4-6-8-10(3)9-7-5-2;1-3-5-7-6-4-2;1-4-5(2)3;1-2-3-4;1-2/h10H,4-9H2,1-3H3;3-7H2,1-2H3;5H,4H2,1-3H3;3H,2H2,1H3;1-2H3.
What are the key properties of ethane;heptane;2-methylbutane;5-methylnonane;propanal?
ethane;heptane;2-methylbutane;5-methylnonane;propanal has a molecular weight of 402.79 g/mol, XLogP of 10.65, 12 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;heptane;2-methylbutane;5-methylnonane;propanal is sourced from PubChem (CID 142120898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).