(3S)-3-(5-methylhexyl)cycloheptan-1-one

C14H26O — CID 59072771

IUPAC(3S)-3-(5-methylhexyl)cycloheptan-1-one
SMILESCC(C)CCCC[C@H]1CCCCC(=O)C1
InChIInChI=1S/C14H26O/c1-12(2)7-3-4-8-13-9-5-6-10-14(15)11-13/h12-13H,3-11H2,1-2H3/t13-/m0/s1
InChIKeyFBIKLQWQUFAKQE-ZDUSSCGKSA-N
MW210.36 g/mol
LogP4.35
Rot. Bonds5

About (3S)-3-(5-methylhexyl)cycloheptan-1-one

(3S)-3-(5-methylhexyl)cycloheptan-1-one (PubChem CID 59072771) has the molecular formula C14H26O and a molecular weight of 210.36 g/mol. Its IUPAC name is (3S)-3-(5-methylhexyl)cycloheptan-1-one.

Molecular Properties

Compound Name(3S)-3-(5-methylhexyl)cycloheptan-1-one
PubChem CID59072771
Molecular FormulaC14H26O
Molecular Weight210.36 g/mol
Exact Mass210.20
IUPAC Name(3S)-3-(5-methylhexyl)cycloheptan-1-one
SMILESCC(C)CCCC[C@H]1CCCCC(=O)C1
InChIInChI=1S/C14H26O/c1-12(2)7-3-4-8-13-9-5-6-10-14(15)11-13/h12-13H,3-11H2,1-2H3/t13-/m0/s1
InChIKeyFBIKLQWQUFAKQE-ZDUSSCGKSA-N
XLogP4.35
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.36
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

13-methyltetradecylcyclopentane
CID 123698808
3-(3-methylbutyl)cyclopentan-1-one
CID 64521347
3-(3-methoxypropyl)cycloheptan-1-one
CID 64503860
3-octylcyclohexan-1-one
CID 11830718
(3S)-3-hexylcyclohexan-1-one
CID 15091678
4-methylpentylcyclopentane
CID 523530
3-(propan-2-yloxymethyl)cycloheptan-1-one
CID 79568765
3-ethylcyclononan-1-one
CID 70178778
3-pentylcyclopentan-1-one
CID 11040911
6-decylcyclododecan-1-one
CID 21490531
3-hept-6-enylcyclohexan-1-one
CID 107010436
3-(iodomethyl)cycloheptan-1-one
CID 12564069

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(5-methylhexyl)cycloheptan-1-one?
The IUPAC name of (3S)-3-(5-methylhexyl)cycloheptan-1-one (CID 59072771) is (3S)-3-(5-methylhexyl)cycloheptan-1-one.
What is the SMILES notation for (3S)-3-(5-methylhexyl)cycloheptan-1-one?
The canonical SMILES for (3S)-3-(5-methylhexyl)cycloheptan-1-one is CC(C)CCCC[C@H]1CCCCC(=O)C1.
What is the InChIKey of (3S)-3-(5-methylhexyl)cycloheptan-1-one?
The InChIKey is FBIKLQWQUFAKQE-ZDUSSCGKSA-N. The full InChI is InChI=1S/C14H26O/c1-12(2)7-3-4-8-13-9-5-6-10-14(15)11-13/h12-13H,3-11H2,1-2H3/t13-/m0/s1.
What are the key properties of (3S)-3-(5-methylhexyl)cycloheptan-1-one?
(3S)-3-(5-methylhexyl)cycloheptan-1-one has a molecular weight of 210.36 g/mol, XLogP of 4.35, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(5-methylhexyl)cycloheptan-1-one is sourced from PubChem (CID 59072771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).