6-(7-hept-1-enylcyclohepta-2,5-dien-1-yl)hexanoic acid

C20H32O2 — CID 54359075

IUPAC6-(7-hept-1-enylcyclohepta-2,5-dien-1-yl)hexanoic acid
SMILESCCCCCC=CC1C=CCC=CC1CCCCCC(=O)O
InChIInChI=1S/C20H32O2/c1-2-3-4-5-8-13-18-14-9-6-10-15-19(18)16-11-7-12-17-20(21)22/h8-10,13-15,18-19H,2-7,11-12,16-17H2,1H3,(H,21,22)
InChIKeyULEMTFHTZLJASZ-UHFFFAOYSA-N
MW304.47 g/mol
LogP5.91
Rot. Bonds11

About 6-(7-hept-1-enylcyclohepta-2,5-dien-1-yl)hexanoic acid

6-(7-hept-1-enylcyclohepta-2,5-dien-1-yl)hexanoic acid (PubChem CID 54359075) has the molecular formula C20H32O2 and a molecular weight of 304.47 g/mol. Its IUPAC name is 6-(7-hept-1-enylcyclohepta-2,5-dien-1-yl)hexanoic acid.

Molecular Properties

Compound Name6-(7-hept-1-enylcyclohepta-2,5-dien-1-yl)hexanoic acid
PubChem CID54359075
Molecular FormulaC20H32O2
Molecular Weight304.47 g/mol
Exact Mass304.24
IUPAC Name6-(7-hept-1-enylcyclohepta-2,5-dien-1-yl)hexanoic acid
SMILESCCCCCC=CC1C=CCC=CC1CCCCCC(=O)O
InChIInChI=1S/C20H32O2/c1-2-3-4-5-8-13-18-14-9-6-10-15-19(18)16-11-7-12-17-20(21)22/h8-10,13-15,18-19H,2-7,11-12,16-17H2,1H3,(H,21,22)
InChIKeyULEMTFHTZLJASZ-UHFFFAOYSA-N
XLogP5.91
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500304.47
LogP ≤ 55.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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

8-[5-(7-carboxyheptyl)-4-hexyl-6-[(E)-oct-1-enyl]cyclohex-2-en-1-yl]octanoic acid
CID 20746277
9-[6-(8-carboxyoctyl)-4-hexyl-5-oct-1-enylcyclohex-2-en-1-yl]nonanoic acid
CID 139890908
6-[6-[(Z)-but-1-enyl]cyclohexa-2,4-dien-1-yl]hexanoic acid
CID 101176098
7-[(1S,2S)-2-[(Z)-oct-1-enyl]cyclopentyl]heptanoic acid
CID 70513342
7-(2-oct-1-enylcyclopentyl)heptanoic acid
CID 54234183
methyl 7-[(1S,2S)-2-[(E)-oct-1-enyl]cyclopent-3-en-1-yl]heptanoate
CID 163523544
9-[6-(8-carboxyoctyl)-4-hexyl-5-oct-2-enylcyclohex-2-en-1-yl]nonanoic acid
CID 139890900
(Z)-7-(5-hydroxycyclopent-2-en-1-yl)hept-6-enoic acid
CID 86732970
(3S,4S)-3-[(E)-dec-1-enyl]-4-heptylcyclopentene
CID 22811219
(Z)-13-[(2R,3R)-3-pentyloxiran-2-yl]tridec-8-enoic acid
CID 35028451
hexadec-9-enoic acid;(Z)-hexadec-9-enoic acid
CID 87100136
decanoic acid;(Z)-octadec-9-enoic acid;octanoic acid
CID 160959811

Frequently Asked Questions

What is the IUPAC name of 6-(7-hept-1-enylcyclohepta-2,5-dien-1-yl)hexanoic acid?
The IUPAC name of 6-(7-hept-1-enylcyclohepta-2,5-dien-1-yl)hexanoic acid (CID 54359075) is 6-(7-hept-1-enylcyclohepta-2,5-dien-1-yl)hexanoic acid.
What is the SMILES notation for 6-(7-hept-1-enylcyclohepta-2,5-dien-1-yl)hexanoic acid?
The canonical SMILES for 6-(7-hept-1-enylcyclohepta-2,5-dien-1-yl)hexanoic acid is CCCCCC=CC1C=CCC=CC1CCCCCC(=O)O.
What is the InChIKey of 6-(7-hept-1-enylcyclohepta-2,5-dien-1-yl)hexanoic acid?
The InChIKey is ULEMTFHTZLJASZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32O2/c1-2-3-4-5-8-13-18-14-9-6-10-15-19(18)16-11-7-12-17-20(21)22/h8-10,13-15,18-19H,2-7,11-12,16-17H2,1H3,(H,21,22).
What are the key properties of 6-(7-hept-1-enylcyclohepta-2,5-dien-1-yl)hexanoic acid?
6-(7-hept-1-enylcyclohepta-2,5-dien-1-yl)hexanoic acid has a molecular weight of 304.47 g/mol, XLogP of 5.91, 11 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(7-hept-1-enylcyclohepta-2,5-dien-1-yl)hexanoic acid is sourced from PubChem (CID 54359075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).