(3E)-2-(1-hydroxycyclohexyl)hexa-3,5-dienoic acid

C12H18O3 — CID 13467786

IUPAC(3E)-2-(1-hydroxycyclohexyl)hexa-3,5-dienoic acid
SMILESC=C/C=C/C(C(=O)O)C1(O)CCCCC1
InChIInChI=1S/C12H18O3/c1-2-3-7-10(11(13)14)12(15)8-5-4-6-9-12/h2-3,7,10,15H,1,4-6,8-9H2,(H,13,14)/b7-3+
InChIKeyXEAKSEIRKICIQN-XVNBXDOJSA-N
MW210.27 g/mol
LogP2.12
Rot. Bonds4

About (3E)-2-(1-hydroxycyclohexyl)hexa-3,5-dienoic acid

(3E)-2-(1-hydroxycyclohexyl)hexa-3,5-dienoic acid (PubChem CID 13467786) has the molecular formula C12H18O3 and a molecular weight of 210.27 g/mol. Its IUPAC name is (3E)-2-(1-hydroxycyclohexyl)hexa-3,5-dienoic acid.

Molecular Properties

Compound Name(3E)-2-(1-hydroxycyclohexyl)hexa-3,5-dienoic acid
PubChem CID13467786
Molecular FormulaC12H18O3
Molecular Weight210.27 g/mol
Exact Mass210.13
IUPAC Name(3E)-2-(1-hydroxycyclohexyl)hexa-3,5-dienoic acid
SMILESC=C/C=C/C(C(=O)O)C1(O)CCCCC1
InChIInChI=1S/C12H18O3/c1-2-3-7-10(11(13)14)12(15)8-5-4-6-9-12/h2-3,7,10,15H,1,4-6,8-9H2,(H,13,14)/b7-3+
InChIKeyXEAKSEIRKICIQN-XVNBXDOJSA-N
XLogP2.12
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.27
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3E)-2-(1-hydroxycyclohexyl)hexa-3,5-dienoic acid?
The IUPAC name of (3E)-2-(1-hydroxycyclohexyl)hexa-3,5-dienoic acid (CID 13467786) is (3E)-2-(1-hydroxycyclohexyl)hexa-3,5-dienoic acid.
What is the SMILES notation for (3E)-2-(1-hydroxycyclohexyl)hexa-3,5-dienoic acid?
The canonical SMILES for (3E)-2-(1-hydroxycyclohexyl)hexa-3,5-dienoic acid is C=C/C=C/C(C(=O)O)C1(O)CCCCC1.
What is the InChIKey of (3E)-2-(1-hydroxycyclohexyl)hexa-3,5-dienoic acid?
The InChIKey is XEAKSEIRKICIQN-XVNBXDOJSA-N. The full InChI is InChI=1S/C12H18O3/c1-2-3-7-10(11(13)14)12(15)8-5-4-6-9-12/h2-3,7,10,15H,1,4-6,8-9H2,(H,13,14)/b7-3+.
What are the key properties of (3E)-2-(1-hydroxycyclohexyl)hexa-3,5-dienoic acid?
(3E)-2-(1-hydroxycyclohexyl)hexa-3,5-dienoic acid has a molecular weight of 210.27 g/mol, XLogP of 2.12, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-2-(1-hydroxycyclohexyl)hexa-3,5-dienoic acid is sourced from PubChem (CID 13467786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).