1,4-dimethylcyclohexane;ethane;2-(4-methylcyclohex-3-en-1-yl)propan-1-ol;2-methylheptan-1-ol

C28H58O2 — CID 145154726

IUPAC1,4-dimethylcyclohexane;ethane;2-(4-methylcyclohex-3-en-1-yl)propan-1-ol;2-methylheptan-1-ol
SMILESCC.CC1=CCC(C(C)CO)CC1.CC1CCC(C)CC1.CCCCCC(C)CO
InChIInChI=1S/C10H18O.C8H18O.C8H16.C2H6/c1-8-3-5-10(6-4-8)9(2)7-11;1-3-4-5-6-8(2)7-9;1-7-3-5-8(2)6-4-7;1-2/h3,9-11H,4-7H2,1-2H3;8-9H,3-7H2,1-2H3;7-8H,3-6H2,1-2H3;1-2H3
InChIKeySCGSNUJGCZDRRM-UHFFFAOYSA-N
MW426.77 g/mol
LogP8.42
Rot. Bonds7

About 1,4-dimethylcyclohexane;ethane;2-(4-methylcyclohex-3-en-1-yl)propan-1-ol;2-methylheptan-1-ol

1,4-dimethylcyclohexane;ethane;2-(4-methylcyclohex-3-en-1-yl)propan-1-ol;2-methylheptan-1-ol (PubChem CID 145154726) has the molecular formula C28H58O2 and a molecular weight of 426.77 g/mol. Its IUPAC name is 1,4-dimethylcyclohexane;ethane;2-(4-methylcyclohex-3-en-1-yl)propan-1-ol;2-methylheptan-1-ol.

Molecular Properties

Compound Name1,4-dimethylcyclohexane;ethane;2-(4-methylcyclohex-3-en-1-yl)propan-1-ol;2-methylheptan-1-ol
PubChem CID145154726
Molecular FormulaC28H58O2
Molecular Weight426.77 g/mol
Exact Mass426.44
IUPAC Name1,4-dimethylcyclohexane;ethane;2-(4-methylcyclohex-3-en-1-yl)propan-1-ol;2-methylheptan-1-ol
SMILESCC.CC1=CCC(C(C)CO)CC1.CC1CCC(C)CC1.CCCCCC(C)CO
InChIInChI=1S/C10H18O.C8H18O.C8H16.C2H6/c1-8-3-5-10(6-4-8)9(2)7-11;1-3-4-5-6-8(2)7-9;1-7-3-5-8(2)6-4-7;1-2/h3,9-11H,4-7H2,1-2H3;8-9H,3-7H2,1-2H3;7-8H,3-6H2,1-2H3;1-2H3
InChIKeySCGSNUJGCZDRRM-UHFFFAOYSA-N
XLogP8.42
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.77
LogP ≤ 58.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1,4-dimethylcyclohexane;ethane;2-(4-methylcyclohex-3-en-1-yl)propan-1-ol;2-methylheptan-1-ol with MolForge

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Launch Full Analysis

Related Compounds

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CID 18968481
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2-[(1S)-4-methylcyclohex-3-en-1-yl]-1-tritiopropan-1-ol
CID 10931690
4-(4-chlorobutan-2-yl)-1-methylcyclohexene
CID 123381181
4-butan-2-yl-1-methylcyclohexene;5-pentylbenzene-4,6-diide-1,3-diol;bis(yttrium)
CID 156810058
2-(4-methylcyclohex-3-en-1-yl)propane-1-thiol
CID 59610016
2-methylhexadecan-1-ol
CID 17218
(2R)-2-methyloctadecan-1-ol
CID 122453872
5-butylbenzene-1,3-diol;ethane;1-methyl-4-propan-2-ylcyclohexene
CID 156810055
methyl 5-(4-methylcyclohex-3-en-1-yl)hexanoate
CID 85377687
3-[(1S)-4-methylcyclohex-3-en-1-yl]butanal
CID 130643882
4-(6-ethyl-5,5-dimethyloct-6-en-2-yl)-1-methylcyclohexene
CID 123628126

Frequently Asked Questions

What is the IUPAC name of 1,4-dimethylcyclohexane;ethane;2-(4-methylcyclohex-3-en-1-yl)propan-1-ol;2-methylheptan-1-ol?
The IUPAC name of 1,4-dimethylcyclohexane;ethane;2-(4-methylcyclohex-3-en-1-yl)propan-1-ol;2-methylheptan-1-ol (CID 145154726) is 1,4-dimethylcyclohexane;ethane;2-(4-methylcyclohex-3-en-1-yl)propan-1-ol;2-methylheptan-1-ol.
What is the SMILES notation for 1,4-dimethylcyclohexane;ethane;2-(4-methylcyclohex-3-en-1-yl)propan-1-ol;2-methylheptan-1-ol?
The canonical SMILES for 1,4-dimethylcyclohexane;ethane;2-(4-methylcyclohex-3-en-1-yl)propan-1-ol;2-methylheptan-1-ol is CC.CC1=CCC(C(C)CO)CC1.CC1CCC(C)CC1.CCCCCC(C)CO.
What is the InChIKey of 1,4-dimethylcyclohexane;ethane;2-(4-methylcyclohex-3-en-1-yl)propan-1-ol;2-methylheptan-1-ol?
The InChIKey is SCGSNUJGCZDRRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O.C8H18O.C8H16.C2H6/c1-8-3-5-10(6-4-8)9(2)7-11;1-3-4-5-6-8(2)7-9;1-7-3-5-8(2)6-4-7;1-2/h3,9-11H,4-7H2,1-2H3;8-9H,3-7H2,1-2H3;7-8H,3-6H2,1-2H3;1-2H3.
What are the key properties of 1,4-dimethylcyclohexane;ethane;2-(4-methylcyclohex-3-en-1-yl)propan-1-ol;2-methylheptan-1-ol?
1,4-dimethylcyclohexane;ethane;2-(4-methylcyclohex-3-en-1-yl)propan-1-ol;2-methylheptan-1-ol has a molecular weight of 426.77 g/mol, XLogP of 8.42, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dimethylcyclohexane;ethane;2-(4-methylcyclohex-3-en-1-yl)propan-1-ol;2-methylheptan-1-ol is sourced from PubChem (CID 145154726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).