1-[(3E,5Z)-hepta-1,3,5-trien-4-yl]cyclohexane-1-carboxylic acid

C14H20O2 — CID 130335871

IUPAC1-[(3E,5Z)-hepta-1,3,5-trien-4-yl]cyclohexane-1-carboxylic acid
SMILESC=C/C=C(\C=C/C)C1(C(=O)O)CCCCC1
InChIInChI=1S/C14H20O2/c1-3-8-12(9-4-2)14(13(15)16)10-6-5-7-11-14/h3-4,8-9H,1,5-7,10-11H2,2H3,(H,15,16)/b9-4-,12-8+
InChIKeyUSZZJDQUUMWAIL-FIOFKEMQSA-N
MW220.31 g/mol
LogP3.71
Rot. Bonds4

About 1-[(3E,5Z)-hepta-1,3,5-trien-4-yl]cyclohexane-1-carboxylic acid

1-[(3E,5Z)-hepta-1,3,5-trien-4-yl]cyclohexane-1-carboxylic acid (PubChem CID 130335871) has the molecular formula C14H20O2 and a molecular weight of 220.31 g/mol. Its IUPAC name is 1-[(3E,5Z)-hepta-1,3,5-trien-4-yl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-[(3E,5Z)-hepta-1,3,5-trien-4-yl]cyclohexane-1-carboxylic acid
PubChem CID130335871
Molecular FormulaC14H20O2
Molecular Weight220.31 g/mol
Exact Mass220.15
IUPAC Name1-[(3E,5Z)-hepta-1,3,5-trien-4-yl]cyclohexane-1-carboxylic acid
SMILESC=C/C=C(\C=C/C)C1(C(=O)O)CCCCC1
InChIInChI=1S/C14H20O2/c1-3-8-12(9-4-2)14(13(15)16)10-6-5-7-11-14/h3-4,8-9H,1,5-7,10-11H2,2H3,(H,15,16)/b9-4-,12-8+
InChIKeyUSZZJDQUUMWAIL-FIOFKEMQSA-N
XLogP3.71
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.31
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4-(1-Methylethyl)-3-cyclohexene-1-carboxylic acid
CID 62117
8,13-Abietadien-18-oic acid
CID 16040
20,14-Retro-retinoic acid
CID 15125876
14-Methyl-20,14-retro-retinoic acid
CID 15125877
2-[(2R,4aR)-4a,8-dimethyl-3,4,5,6-tetrahydro-2H-naphthalen-2-yl]prop-2-enoic acid
CID 10353893
Monascusic Acid A
CID 60165168
(1S,4S,5S)-1-cyclohexyl-8-methylspiro[4.5]deca-7,9-diene-4-carboxylic acid
CID 155512106
(1R,4aR,5S,8aR)-1,4a,6-trimethyl-5-[(2E)-3-methylpenta-2,4-dienyl]-2,3,4,5,8,8a-hexahydronaphthalene-1-carboxylic acid
CID 155548783
Callicarpic Acid A
CID 25243667
Alpha-(4-isobutyl(cyclohexen-1-yl))propionic acid
CID 118107
1-Cyclohexeneacetic acid, alpha-ethyl-4-isobutyl-, dl-
CID 118108
1-Cyclohexene-1-acetic acid, 4-cyclohexyl-
CID 206756

Frequently Asked Questions

What is the IUPAC name of 1-[(3E,5Z)-hepta-1,3,5-trien-4-yl]cyclohexane-1-carboxylic acid?
The IUPAC name of 1-[(3E,5Z)-hepta-1,3,5-trien-4-yl]cyclohexane-1-carboxylic acid (CID 130335871) is 1-[(3E,5Z)-hepta-1,3,5-trien-4-yl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-[(3E,5Z)-hepta-1,3,5-trien-4-yl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 1-[(3E,5Z)-hepta-1,3,5-trien-4-yl]cyclohexane-1-carboxylic acid is C=C/C=C(\C=C/C)C1(C(=O)O)CCCCC1.
What is the InChIKey of 1-[(3E,5Z)-hepta-1,3,5-trien-4-yl]cyclohexane-1-carboxylic acid?
The InChIKey is USZZJDQUUMWAIL-FIOFKEMQSA-N. The full InChI is InChI=1S/C14H20O2/c1-3-8-12(9-4-2)14(13(15)16)10-6-5-7-11-14/h3-4,8-9H,1,5-7,10-11H2,2H3,(H,15,16)/b9-4-,12-8+.
What are the key properties of 1-[(3E,5Z)-hepta-1,3,5-trien-4-yl]cyclohexane-1-carboxylic acid?
1-[(3E,5Z)-hepta-1,3,5-trien-4-yl]cyclohexane-1-carboxylic acid has a molecular weight of 220.31 g/mol, XLogP of 3.71, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3E,5Z)-hepta-1,3,5-trien-4-yl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 130335871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).