1,2,3-trimethylcycloheptene

C10H18 — CID 59796493

IUPAC1,2,3-trimethylcycloheptene
SMILESCC1=C(C)C(C)CCCC1
InChIInChI=1S/C10H18/c1-8-6-4-5-7-9(2)10(8)3/h8H,4-7H2,1-3H3
InChIKeyMTLHBHKGNZQZFN-UHFFFAOYSA-N
MW138.25 g/mol
LogP3.53
Rot. Bonds

About 1,2,3-trimethylcycloheptene

1,2,3-trimethylcycloheptene (PubChem CID 59796493) has the molecular formula C10H18 and a molecular weight of 138.25 g/mol. Its IUPAC name is 1,2,3-trimethylcycloheptene.

Molecular Properties

Compound Name1,2,3-trimethylcycloheptene
PubChem CID59796493
Molecular FormulaC10H18
Molecular Weight138.25 g/mol
Exact Mass138.14
IUPAC Name1,2,3-trimethylcycloheptene
SMILESCC1=C(C)C(C)CCCC1
InChIInChI=1S/C10H18/c1-8-6-4-5-7-9(2)10(8)3/h8H,4-7H2,1-3H3
InChIKeyMTLHBHKGNZQZFN-UHFFFAOYSA-N
XLogP3.53
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500138.25
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

alpha-Guaiene
CID 5317844
Cyclohexene, 4-methyl-1-(1-methylethyl)-
CID 10369
beta-Guaiene
CID 15560252
Azulene, 1,2,3,4,5,6,7,8-octahydro-1,4-dimethyl-7-(1-methylethenyl)-, (1S,4S,7R)-
CID 107152
Cyclohexene, 1-methyl-3-(1-methylethenyl)-
CID 10354
1,4-Dimethyl-7-(propan-2-ylidene)-1,2,3,4,5,6,7,8-octahydroazulene
CID 6949
beta-Bulnesene
CID 12302131
2,4-Dimethyl-2-decene
CID 522542
1-Methyl-4-(6-methylhept-6-en-2-yl)cyclohexa-1,4-diene
CID 5316213
cis-beta-Guaiene
CID 15560253
(+)-p-Menth-3-ene
CID 23616903
6,9-Guaiadiene
CID 527113

Frequently Asked Questions

What is the IUPAC name of 1,2,3-trimethylcycloheptene?
The IUPAC name of 1,2,3-trimethylcycloheptene (CID 59796493) is 1,2,3-trimethylcycloheptene.
What is the SMILES notation for 1,2,3-trimethylcycloheptene?
The canonical SMILES for 1,2,3-trimethylcycloheptene is CC1=C(C)C(C)CCCC1.
What is the InChIKey of 1,2,3-trimethylcycloheptene?
The InChIKey is MTLHBHKGNZQZFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18/c1-8-6-4-5-7-9(2)10(8)3/h8H,4-7H2,1-3H3.
What are the key properties of 1,2,3-trimethylcycloheptene?
1,2,3-trimethylcycloheptene has a molecular weight of 138.25 g/mol, XLogP of 3.53, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3-trimethylcycloheptene is sourced from PubChem (CID 59796493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).