1-hexylcycloheptene

C13H24 — CID 15587826

IUPAC1-hexylcycloheptene
SMILESCCCCCCC1=CCCCCC1
InChIInChI=1S/C13H24/c1-2-3-4-7-10-13-11-8-5-6-9-12-13/h11H,2-10,12H2,1H3
InChIKeyXBXLYVNVGYDVBR-UHFFFAOYSA-N
MW180.33 g/mol
LogP4.85
Rot. Bonds5

About 1-hexylcycloheptene

1-hexylcycloheptene (PubChem CID 15587826) has the molecular formula C13H24 and a molecular weight of 180.33 g/mol. Its IUPAC name is 1-hexylcycloheptene.

Molecular Properties

Compound Name1-hexylcycloheptene
PubChem CID15587826
Molecular FormulaC13H24
Molecular Weight180.33 g/mol
Exact Mass180.19
IUPAC Name1-hexylcycloheptene
SMILESCCCCCCC1=CCCCCC1
InChIInChI=1S/C13H24/c1-2-3-4-7-10-13-11-8-5-6-9-12-13/h11H,2-10,12H2,1H3
InChIKeyXBXLYVNVGYDVBR-UHFFFAOYSA-N
XLogP4.85
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.33
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1-nonylcyclooctene
CID 151486862
1-octylcyclohexene
CID 519088
1-pentylcyclododecene
CID 150654776
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CID 56981158
1-octadec-9-enylcyclohexene
CID 123690376
1-hexylcyclobutene
CID 86205685
1-(5-methyltridecyl)cyclopentene
CID 142058433
1-[4-(cyclopenten-1-yl)butyl]cyclopentene
CID 10420053
N-[2-(cyclopenten-1-yl)ethyl]hexan-1-amine
CID 106169004
N-[2-(cyclopenten-1-yl)ethyl]dodecan-1-amine
CID 106173944
1-(cyclohexen-1-yl)dodecan-2-amine
CID 116661293
N'-[2-(cyclohexen-1-yl)ethyl]-N-heptylbutanediamide
CID 3289082

Frequently Asked Questions

What is the IUPAC name of 1-hexylcycloheptene?
The IUPAC name of 1-hexylcycloheptene (CID 15587826) is 1-hexylcycloheptene.
What is the SMILES notation for 1-hexylcycloheptene?
The canonical SMILES for 1-hexylcycloheptene is CCCCCCC1=CCCCCC1.
What is the InChIKey of 1-hexylcycloheptene?
The InChIKey is XBXLYVNVGYDVBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24/c1-2-3-4-7-10-13-11-8-5-6-9-12-13/h11H,2-10,12H2,1H3.
What are the key properties of 1-hexylcycloheptene?
1-hexylcycloheptene has a molecular weight of 180.33 g/mol, XLogP of 4.85, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hexylcycloheptene is sourced from PubChem (CID 15587826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).