6-methyl-7-[2-[(2-methyl-5-oxohept-6-enoxy)methyl]-2-octyldecoxy]hept-1-en-3-one

C35H64O4 — CID 157191808

IUPAC6-methyl-7-[2-[(2-methyl-5-oxohept-6-enoxy)methyl]-2-octyldecoxy]hept-1-en-3-one
SMILESC=CC(=O)CCC(C)COCC(CCCCCCCC)(CCCCCCCC)COCC(C)CCC(=O)C=C
InChIInChI=1S/C35H64O4/c1-7-11-13-15-17-19-25-35(26-20-18-16-14-12-8-2,29-38-27-31(5)21-23-33(36)9-3)30-39-28-32(6)22-24-34(37)10-4/h9-10,31-32H,3-4,7-8,11-30H2,1-2,5-6H3
InChIKeyAEVIWABCBAFSAQ-UHFFFAOYSA-N
MW548.89 g/mol
LogP9.85
Rot. Bonds30

About 6-methyl-7-[2-[(2-methyl-5-oxohept-6-enoxy)methyl]-2-octyldecoxy]hept-1-en-3-one

6-methyl-7-[2-[(2-methyl-5-oxohept-6-enoxy)methyl]-2-octyldecoxy]hept-1-en-3-one (PubChem CID 157191808) has the molecular formula C35H64O4 and a molecular weight of 548.89 g/mol. Its IUPAC name is 6-methyl-7-[2-[(2-methyl-5-oxohept-6-enoxy)methyl]-2-octyldecoxy]hept-1-en-3-one.

Molecular Properties

Compound Name6-methyl-7-[2-[(2-methyl-5-oxohept-6-enoxy)methyl]-2-octyldecoxy]hept-1-en-3-one
PubChem CID157191808
Molecular FormulaC35H64O4
Molecular Weight548.89 g/mol
Exact Mass548.48
IUPAC Name6-methyl-7-[2-[(2-methyl-5-oxohept-6-enoxy)methyl]-2-octyldecoxy]hept-1-en-3-one
SMILESC=CC(=O)CCC(C)COCC(CCCCCCCC)(CCCCCCCC)COCC(C)CCC(=O)C=C
InChIInChI=1S/C35H64O4/c1-7-11-13-15-17-19-25-35(26-20-18-16-14-12-8-2,29-38-27-31(5)21-23-33(36)9-3)30-39-28-32(6)22-24-34(37)10-4/h9-10,31-32H,3-4,7-8,11-30H2,1-2,5-6H3
InChIKeyAEVIWABCBAFSAQ-UHFFFAOYSA-N
XLogP9.85
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds30
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.89
LogP ≤ 59.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 6-methyl-7-[2-[(2-methyl-5-oxohept-6-enoxy)methyl]-2-octyldecoxy]hept-1-en-3-one 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

2,2-Dimethyl-5-[2-[(2-methylpropan-2-yl)oxy]ethyl]oct-7-en-3-one
CID 89105367
2-[2-(2,2-Dimethylpropanoyl)pent-4-enoxy]-2,3,3-trimethyl-8-[(2-methylpropan-2-yl)oxy]octan-4-one
CID 89227404
7-[[2-Ethyl-6-oxo-2-(4-oxohex-5-enyl)oct-7-enoxy]methyl]-7-(4-oxohex-5-enyl)trideca-1,12-diene-3,11-dione
CID 89397870
7-[[6-Oxo-2,2-bis(4-oxohex-5-enyl)oct-7-enoxy]methyl]-7-(4-oxohex-5-enyl)trideca-1,12-diene-3,11-dione
CID 89397899
[1-[6-(3,3-Diethyl-5-oxohept-6-enoxy)-4-ethyl-3,6-dimethyl-4-[2-(3-methylpentoxy)butan-2-yl]octan-3-yl]oxy-3-ethylpentan-3-yl] prop-2-enoate
CID 155065866
7-[2,2-Dimethyl-3-(2-methyl-5-oxohept-6-enoxy)propoxy]-6-methylhept-1-en-3-one;7-[3-(2,6-dimethyl-5-oxohept-6-enoxy)-2,2-dimethylpropoxy]-2,6-dimethylhept-1-en-3-one;7-[2-[(2,6-dimethyl-5-oxohept-6-enoxy)methyl]-2-ethylbutoxy]-2,6-dimethylhept-1-en-3-one;7-[2-[(2,6-dimethyl-5-oxohept-6-enoxy)methyl]-2-methylbutoxy]-2,6-dimethylhept-1-en-3-one;7-[3-(2,6-dimethyl-5-oxohept-6-enoxy)propoxy]-2,6-dimethylhept-1-en-3-one;7-[2-ethyl-2-[(2-methyl-5-oxohept-6-enoxy)methyl]butoxy]-6-methylhept-1-en-3-one;6-methyl-7-[2-methyl-2-[(2-methyl-5-oxohept-6-enoxy)methyl]butoxy]hept-1-en-3-one;6-methyl-7-[3-(2-methyl-5-oxohept-6-enoxy)propoxy]hept-1-en-3-one
CID 159170654
1,3-Dimethoxy-2-[[3-methoxy-2,2-bis(methoxymethyl)propoxy]methyl]-2-(methoxymethyl)propane;[6-oxo-13-propoxy-7-(6-propoxyhexyl)tridecyl] propanoate;4-prop-2-enylhepta-1,6-dien-3-one
CID 160230394
1-(3-Methylbutoxy)-6,6-bis(prop-2-enyl)non-8-en-4-one
CID 169595104
7-(4-Oxohex-5-enoxymethyl)tridec-1-ene-3,11-dione
CID 172511238
6-Methyl-7-[2-methyl-2-[(2-methyl-5-oxohept-6-enoxy)methyl]butoxy]hept-1-en-3-one
CID 157191803
7-[2-Ethyl-2-[(2-methyl-5-oxohept-6-enoxy)methyl]butoxy]-6-methylhept-1-en-3-one
CID 157191804
7-[3-(2,6-Dimethyl-5-oxohept-6-enoxy)-2,2-dimethylpropoxy]-2,6-dimethylhept-1-en-3-one
CID 157191805

Frequently Asked Questions

What is the IUPAC name of 6-methyl-7-[2-[(2-methyl-5-oxohept-6-enoxy)methyl]-2-octyldecoxy]hept-1-en-3-one?
The IUPAC name of 6-methyl-7-[2-[(2-methyl-5-oxohept-6-enoxy)methyl]-2-octyldecoxy]hept-1-en-3-one (CID 157191808) is 6-methyl-7-[2-[(2-methyl-5-oxohept-6-enoxy)methyl]-2-octyldecoxy]hept-1-en-3-one.
What is the SMILES notation for 6-methyl-7-[2-[(2-methyl-5-oxohept-6-enoxy)methyl]-2-octyldecoxy]hept-1-en-3-one?
The canonical SMILES for 6-methyl-7-[2-[(2-methyl-5-oxohept-6-enoxy)methyl]-2-octyldecoxy]hept-1-en-3-one is C=CC(=O)CCC(C)COCC(CCCCCCCC)(CCCCCCCC)COCC(C)CCC(=O)C=C.
What is the InChIKey of 6-methyl-7-[2-[(2-methyl-5-oxohept-6-enoxy)methyl]-2-octyldecoxy]hept-1-en-3-one?
The InChIKey is AEVIWABCBAFSAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H64O4/c1-7-11-13-15-17-19-25-35(26-20-18-16-14-12-8-2,29-38-27-31(5)21-23-33(36)9-3)30-39-28-32(6)22-24-34(37)10-4/h9-10,31-32H,3-4,7-8,11-30H2,1-2,5-6H3.
What are the key properties of 6-methyl-7-[2-[(2-methyl-5-oxohept-6-enoxy)methyl]-2-octyldecoxy]hept-1-en-3-one?
6-methyl-7-[2-[(2-methyl-5-oxohept-6-enoxy)methyl]-2-octyldecoxy]hept-1-en-3-one has a molecular weight of 548.89 g/mol, XLogP of 9.85, 30 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-7-[2-[(2-methyl-5-oxohept-6-enoxy)methyl]-2-octyldecoxy]hept-1-en-3-one is sourced from PubChem (CID 157191808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).