6-[6-[(Z)-but-1-enyl]cyclohexa-2,4-dien-1-yl]hexanoic acid

C16H24O2 — CID 101176098

IUPAC6-[6-[(Z)-but-1-enyl]cyclohexa-2,4-dien-1-yl]hexanoic acid
SMILESCC/C=C\C1C=CC=CC1CCCCCC(=O)O
InChIInChI=1S/C16H24O2/c1-2-3-9-14-11-7-8-12-15(14)10-5-4-6-13-16(17)18/h3,7-9,11-12,14-15H,2,4-6,10,13H2,1H3,(H,17,18)/b9-3-
InChIKeyPPBZKAACRSCBOS-OQFOIZHKSA-N
MW248.37 g/mol
LogP4.35
Rot. Bonds8

About 6-[6-[(Z)-but-1-enyl]cyclohexa-2,4-dien-1-yl]hexanoic acid

6-[6-[(Z)-but-1-enyl]cyclohexa-2,4-dien-1-yl]hexanoic acid (PubChem CID 101176098) has the molecular formula C16H24O2 and a molecular weight of 248.37 g/mol. Its IUPAC name is 6-[6-[(Z)-but-1-enyl]cyclohexa-2,4-dien-1-yl]hexanoic acid.

Molecular Properties

Compound Name6-[6-[(Z)-but-1-enyl]cyclohexa-2,4-dien-1-yl]hexanoic acid
PubChem CID101176098
Molecular FormulaC16H24O2
Molecular Weight248.37 g/mol
Exact Mass248.18
IUPAC Name6-[6-[(Z)-but-1-enyl]cyclohexa-2,4-dien-1-yl]hexanoic acid
SMILESCC/C=C\C1C=CC=CC1CCCCCC(=O)O
InChIInChI=1S/C16H24O2/c1-2-3-9-14-11-7-8-12-15(14)10-5-4-6-13-16(17)18/h3,7-9,11-12,14-15H,2,4-6,10,13H2,1H3,(H,17,18)/b9-3-
InChIKeyPPBZKAACRSCBOS-OQFOIZHKSA-N
XLogP4.35
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.37
LogP ≤ 54.35
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'}

Analyze 6-[6-[(Z)-but-1-enyl]cyclohexa-2,4-dien-1-yl]hexanoic acid with MolForge

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Related Compounds

6-(7-hept-1-enylcyclohepta-2,5-dien-1-yl)hexanoic acid
CID 54359075
6-cyclopenta-2,4-dien-1-ylhexanoic acid
CID 12645352
6-[4-oxo-5-[(E)-pent-2-enyl]cyclopent-2-en-1-yl]hexanoic acid
CID 131751254
8-[7,8-bis(7-carboxyheptyl)-6-ethyl-4,5-dihexyl-1,4,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]octanoic acid
CID 129273042
9-[6-(7-carboxyheptyl)-5-octyl-4-pentylcyclohex-2-en-1-yl]nonanoic acid
CID 132530400
7-[3-[(2E,5E,8E)-undeca-2,5,8-trienyl]oxiran-2-yl]heptanoic acid
CID 100914604
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
5-[(1S,5S)-5-[(1E,3R,5Z)-3-hydroxyocta-1,5-dienyl]-4-oxocyclopent-2-en-1-yl]pentanoic acid
CID 171116312
icosa-8,14,17-trienoic acid
CID 54189424
octacosa-10,13,16,19,22,25-hexaenoic acid
CID 75955160
17-[(2S,3R)-3-ethyloxiran-2-yl]heptadecanoic acid
CID 118711036

Frequently Asked Questions

What is the IUPAC name of 6-[6-[(Z)-but-1-enyl]cyclohexa-2,4-dien-1-yl]hexanoic acid?
The IUPAC name of 6-[6-[(Z)-but-1-enyl]cyclohexa-2,4-dien-1-yl]hexanoic acid (CID 101176098) is 6-[6-[(Z)-but-1-enyl]cyclohexa-2,4-dien-1-yl]hexanoic acid.
What is the SMILES notation for 6-[6-[(Z)-but-1-enyl]cyclohexa-2,4-dien-1-yl]hexanoic acid?
The canonical SMILES for 6-[6-[(Z)-but-1-enyl]cyclohexa-2,4-dien-1-yl]hexanoic acid is CC/C=C\C1C=CC=CC1CCCCCC(=O)O.
What is the InChIKey of 6-[6-[(Z)-but-1-enyl]cyclohexa-2,4-dien-1-yl]hexanoic acid?
The InChIKey is PPBZKAACRSCBOS-OQFOIZHKSA-N. The full InChI is InChI=1S/C16H24O2/c1-2-3-9-14-11-7-8-12-15(14)10-5-4-6-13-16(17)18/h3,7-9,11-12,14-15H,2,4-6,10,13H2,1H3,(H,17,18)/b9-3-.
What are the key properties of 6-[6-[(Z)-but-1-enyl]cyclohexa-2,4-dien-1-yl]hexanoic acid?
6-[6-[(Z)-but-1-enyl]cyclohexa-2,4-dien-1-yl]hexanoic acid has a molecular weight of 248.37 g/mol, XLogP of 4.35, 8 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[6-[(Z)-but-1-enyl]cyclohexa-2,4-dien-1-yl]hexanoic acid is sourced from PubChem (CID 101176098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).