7-methyl-7-(1-methylcyclodecyl)-3-pentan-2-yl-1,2,3,4,4a,5,6,8,9,9a-decahydrobenzo[7]annulene

C28H52 — CID 123756090

IUPAC7-methyl-7-(1-methylcyclodecyl)-3-pentan-2-yl-1,2,3,4,4a,5,6,8,9,9a-decahydrobenzo[7]annulene
SMILESCCCC(C)C1CCC2CCC(C)(C3(C)CCCCCCCCC3)CCC2C1
InChIInChI=1S/C28H52/c1-5-13-23(2)25-15-14-24-16-20-28(4,21-17-26(24)22-25)27(3)18-11-9-7-6-8-10-12-19-27/h23-26H,5-22H2,1-4H3
InChIKeyMPBSBEIKWUXBDD-UHFFFAOYSA-N
MW388.72 g/mol
LogP9.57
Rot. Bonds4

About 7-methyl-7-(1-methylcyclodecyl)-3-pentan-2-yl-1,2,3,4,4a,5,6,8,9,9a-decahydrobenzo[7]annulene

7-methyl-7-(1-methylcyclodecyl)-3-pentan-2-yl-1,2,3,4,4a,5,6,8,9,9a-decahydrobenzo[7]annulene (PubChem CID 123756090) has the molecular formula C28H52 and a molecular weight of 388.72 g/mol. Its IUPAC name is 7-methyl-7-(1-methylcyclodecyl)-3-pentan-2-yl-1,2,3,4,4a,5,6,8,9,9a-decahydrobenzo[7]annulene.

Molecular Properties

Compound Name7-methyl-7-(1-methylcyclodecyl)-3-pentan-2-yl-1,2,3,4,4a,5,6,8,9,9a-decahydrobenzo[7]annulene
PubChem CID123756090
Molecular FormulaC28H52
Molecular Weight388.72 g/mol
Exact Mass388.41
IUPAC Name7-methyl-7-(1-methylcyclodecyl)-3-pentan-2-yl-1,2,3,4,4a,5,6,8,9,9a-decahydrobenzo[7]annulene
SMILESCCCC(C)C1CCC2CCC(C)(C3(C)CCCCCCCCC3)CCC2C1
InChIInChI=1S/C28H52/c1-5-13-23(2)25-15-14-24-16-20-28(4,21-17-26(24)22-25)27(3)18-11-9-7-6-8-10-12-19-27/h23-26H,5-22H2,1-4H3
InChIKeyMPBSBEIKWUXBDD-UHFFFAOYSA-N
XLogP9.57
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.72
LogP ≤ 59.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Analyze 7-methyl-7-(1-methylcyclodecyl)-3-pentan-2-yl-1,2,3,4,4a,5,6,8,9,9a-decahydrobenzo[7]annulene 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

Clerod-14-ene-3alpha,4beta,13zeta-triol
CID 182677
Labdane
CID 9548711
(1R,2R,4aR,8aS)-2,5,5,8a-tetramethyl-1-[(3S)-3-methylpentyl]-1,2,3,4,4a,6,7,8-octahydronaphthalene
CID 15558521
Clerodane
CID 21144838
Halimane
CID 56955904
Decahydro-8a-ethyl-1,1,4a,6-tetramethylnaphthalene
CID 579596
1-Isopropyl-4-methyl-2-(2,6,10-trimethyl-dodecan-6-yl)-cyclohexane
CID 42608275
2,5,5,8a-Tetramethyl-1-(3-methylpentyl)-1,2,3,4,4a,6,7,8-octahydronaphthalene
CID 15558519
1,1,3-Trimethyl-2-(3-methyloctyl)cyclohexane
CID 15748534
1,5,6,8a-Tetramethyl-5-(3-methylpentyl)-1,2,3,4,4a,6,7,8-octahydronaphthalene
CID 18008145
Decamethylcyclohexane
CID 58233728
Hexamethyldecahydronaphthalene
CID 135121997

Frequently Asked Questions

What is the IUPAC name of 7-methyl-7-(1-methylcyclodecyl)-3-pentan-2-yl-1,2,3,4,4a,5,6,8,9,9a-decahydrobenzo[7]annulene?
The IUPAC name of 7-methyl-7-(1-methylcyclodecyl)-3-pentan-2-yl-1,2,3,4,4a,5,6,8,9,9a-decahydrobenzo[7]annulene (CID 123756090) is 7-methyl-7-(1-methylcyclodecyl)-3-pentan-2-yl-1,2,3,4,4a,5,6,8,9,9a-decahydrobenzo[7]annulene.
What is the SMILES notation for 7-methyl-7-(1-methylcyclodecyl)-3-pentan-2-yl-1,2,3,4,4a,5,6,8,9,9a-decahydrobenzo[7]annulene?
The canonical SMILES for 7-methyl-7-(1-methylcyclodecyl)-3-pentan-2-yl-1,2,3,4,4a,5,6,8,9,9a-decahydrobenzo[7]annulene is CCCC(C)C1CCC2CCC(C)(C3(C)CCCCCCCCC3)CCC2C1.
What is the InChIKey of 7-methyl-7-(1-methylcyclodecyl)-3-pentan-2-yl-1,2,3,4,4a,5,6,8,9,9a-decahydrobenzo[7]annulene?
The InChIKey is MPBSBEIKWUXBDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H52/c1-5-13-23(2)25-15-14-24-16-20-28(4,21-17-26(24)22-25)27(3)18-11-9-7-6-8-10-12-19-27/h23-26H,5-22H2,1-4H3.
What are the key properties of 7-methyl-7-(1-methylcyclodecyl)-3-pentan-2-yl-1,2,3,4,4a,5,6,8,9,9a-decahydrobenzo[7]annulene?
7-methyl-7-(1-methylcyclodecyl)-3-pentan-2-yl-1,2,3,4,4a,5,6,8,9,9a-decahydrobenzo[7]annulene has a molecular weight of 388.72 g/mol, XLogP of 9.57, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-7-(1-methylcyclodecyl)-3-pentan-2-yl-1,2,3,4,4a,5,6,8,9,9a-decahydrobenzo[7]annulene is sourced from PubChem (CID 123756090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).