4-[11-(2,2-dimethylundecan-3-yl)henicosan-11-yloxy]cyclohexan-1-one

C40H78O2 — CID 150399141

IUPAC4-[11-(2,2-dimethylundecan-3-yl)henicosan-11-yloxy]cyclohexan-1-one
SMILESCCCCCCCCCCC(CCCCCCCCCC)(OC1CCC(=O)CC1)C(CCCCCCCC)C(C)(C)C
InChIInChI=1S/C40H78O2/c1-7-10-13-16-19-21-24-27-34-40(42-37-32-30-36(41)31-33-37,35-28-25-22-20-17-14-11-8-2)38(39(4,5)6)29-26-23-18-15-12-9-3/h37-38H,7-35H2,1-6H3
InChIKeyHDJQFNUQMSGCIS-UHFFFAOYSA-N
MW591.06 g/mol
LogP13.73
Rot. Bonds28

About 4-[11-(2,2-dimethylundecan-3-yl)henicosan-11-yloxy]cyclohexan-1-one

4-[11-(2,2-dimethylundecan-3-yl)henicosan-11-yloxy]cyclohexan-1-one (PubChem CID 150399141) has the molecular formula C40H78O2 and a molecular weight of 591.06 g/mol. Its IUPAC name is 4-[11-(2,2-dimethylundecan-3-yl)henicosan-11-yloxy]cyclohexan-1-one.

Molecular Properties

Compound Name4-[11-(2,2-dimethylundecan-3-yl)henicosan-11-yloxy]cyclohexan-1-one
PubChem CID150399141
Molecular FormulaC40H78O2
Molecular Weight591.06 g/mol
Exact Mass590.60
IUPAC Name4-[11-(2,2-dimethylundecan-3-yl)henicosan-11-yloxy]cyclohexan-1-one
SMILESCCCCCCCCCCC(CCCCCCCCCC)(OC1CCC(=O)CC1)C(CCCCCCCC)C(C)(C)C
InChIInChI=1S/C40H78O2/c1-7-10-13-16-19-21-24-27-34-40(42-37-32-30-36(41)31-33-37,35-28-25-22-20-17-14-11-8-2)38(39(4,5)6)29-26-23-18-15-12-9-3/h37-38H,7-35H2,1-6H3
InChIKeyHDJQFNUQMSGCIS-UHFFFAOYSA-N
XLogP13.73
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds28
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.06
LogP ≤ 513.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-[11-(2,2-dimethylundecan-3-yl)henicosan-11-yloxy]cyclohexan-1-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

4-(3-tert-butyl-2-methylundecan-2-yl)oxypiperidine
CID 152672713
4-decylcyclohexan-1-one
CID 13479948
4-[2-(4-heptylcyclohexyl)ethyl]cyclohexan-1-one
CID 15006713
2-(3-tert-butyl-2-methylundecan-2-yl)oxyacetaldehyde
CID 151299971
2-(3-tert-butyl-2-methylundecan-2-yl)oxyacetic acid
CID 151672667
cyclopentanone;heptane
CID 20975482
4-tert-butyl-3,3-dimethoxy-2,2-dimethyldodecane
CID 152688982
4-heptylsulfanylcyclohexan-1-one
CID 138676567
2-(3-tert-butyl-2-methylundecan-2-yl)oxyethanol
CID 150498499
2,2,22,22-tetramethyl-12-nonyltricosane
CID 150859167
(3S)-3-(3-methyldecyl)cyclopentan-1-one
CID 142057625
2,2-dimethyl-3-(2-oct-1-yn-3-yloxypropan-2-yl)undecane
CID 152731804

Frequently Asked Questions

What is the IUPAC name of 4-[11-(2,2-dimethylundecan-3-yl)henicosan-11-yloxy]cyclohexan-1-one?
The IUPAC name of 4-[11-(2,2-dimethylundecan-3-yl)henicosan-11-yloxy]cyclohexan-1-one (CID 150399141) is 4-[11-(2,2-dimethylundecan-3-yl)henicosan-11-yloxy]cyclohexan-1-one.
What is the SMILES notation for 4-[11-(2,2-dimethylundecan-3-yl)henicosan-11-yloxy]cyclohexan-1-one?
The canonical SMILES for 4-[11-(2,2-dimethylundecan-3-yl)henicosan-11-yloxy]cyclohexan-1-one is CCCCCCCCCCC(CCCCCCCCCC)(OC1CCC(=O)CC1)C(CCCCCCCC)C(C)(C)C.
What is the InChIKey of 4-[11-(2,2-dimethylundecan-3-yl)henicosan-11-yloxy]cyclohexan-1-one?
The InChIKey is HDJQFNUQMSGCIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H78O2/c1-7-10-13-16-19-21-24-27-34-40(42-37-32-30-36(41)31-33-37,35-28-25-22-20-17-14-11-8-2)38(39(4,5)6)29-26-23-18-15-12-9-3/h37-38H,7-35H2,1-6H3.
What are the key properties of 4-[11-(2,2-dimethylundecan-3-yl)henicosan-11-yloxy]cyclohexan-1-one?
4-[11-(2,2-dimethylundecan-3-yl)henicosan-11-yloxy]cyclohexan-1-one has a molecular weight of 591.06 g/mol, XLogP of 13.73, 28 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[11-(2,2-dimethylundecan-3-yl)henicosan-11-yloxy]cyclohexan-1-one is sourced from PubChem (CID 150399141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).