(E)-4-[4-(4-propylphenyl)cyclohexyl]pent-2-enoic acid

C20H28O2 — CID 67642998

IUPAC(E)-4-[4-(4-propylphenyl)cyclohexyl]pent-2-enoic acid
SMILESCCCc1ccc(C2CCC(C(C)/C=C/C(=O)O)CC2)cc1
InChIInChI=1S/C20H28O2/c1-3-4-16-6-8-18(9-7-16)19-12-10-17(11-13-19)15(2)5-14-20(21)22/h5-9,14-15,17,19H,3-4,10-13H2,1-2H3,(H,21,22)/b14-5+
InChIKeyQCURXZOBSZIEKR-LHHJGKSTSA-N
MW300.44 g/mol
LogP5.19
Rot. Bonds6

About (E)-4-[4-(4-propylphenyl)cyclohexyl]pent-2-enoic acid

(E)-4-[4-(4-propylphenyl)cyclohexyl]pent-2-enoic acid (PubChem CID 67642998) has the molecular formula C20H28O2 and a molecular weight of 300.44 g/mol. Its IUPAC name is (E)-4-[4-(4-propylphenyl)cyclohexyl]pent-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[4-(4-propylphenyl)cyclohexyl]pent-2-enoic acid
PubChem CID67642998
Molecular FormulaC20H28O2
Molecular Weight300.44 g/mol
Exact Mass300.21
IUPAC Name(E)-4-[4-(4-propylphenyl)cyclohexyl]pent-2-enoic acid
SMILESCCCc1ccc(C2CCC(C(C)/C=C/C(=O)O)CC2)cc1
InChIInChI=1S/C20H28O2/c1-3-4-16-6-8-18(9-7-16)19-12-10-17(11-13-19)15(2)5-14-20(21)22/h5-9,14-15,17,19H,3-4,10-13H2,1-2H3,(H,21,22)/b14-5+
InChIKeyQCURXZOBSZIEKR-LHHJGKSTSA-N
XLogP5.19
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500300.44
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-4-[4-(4-propylphenyl)cyclohexyl]but-2-enoic acid
CID 67642965
1-ethyl-4-[4-(4-propylphenyl)cyclohexyl]benzene
CID 140788276
4-(4-propylphenyl)cyclohexane-1-carbaldehyde
CID 86668457
4-(4-propylphenyl)piperidine-1-carboxylic acid
CID 90967974
1-[4-[2-[4-[(2S)-2-phenylpropyl]cyclohexyl]ethyl]cyclohexyl]-4-propylbenzene
CID 58698224
[4-(4-propylphenyl)cyclohexyl] 2-methylprop-2-enoate
CID 122470150
3-(4-propylphenyl)cyclopentane-1-carbonyl chloride
CID 154308321
1-(4-pent-2-en-2-ylcyclohexyl)-4-propylbenzene
CID 56985726
2,2-difluoroethyl 4-(4-propylphenyl)cyclohexane-1-carboxylate
CID 18659034
1-(4-cyclohexylcyclohexyl)-4-propylbenzene
CID 57093507
2,5-bis[4-(4-propylphenyl)cyclohexyl]furan
CID 141384048
4-[4-(4-pentylphenyl)cyclohexyl]benzoyl chloride
CID 21318438

Frequently Asked Questions

What is the IUPAC name of (E)-4-[4-(4-propylphenyl)cyclohexyl]pent-2-enoic acid?
The IUPAC name of (E)-4-[4-(4-propylphenyl)cyclohexyl]pent-2-enoic acid (CID 67642998) is (E)-4-[4-(4-propylphenyl)cyclohexyl]pent-2-enoic acid.
What is the SMILES notation for (E)-4-[4-(4-propylphenyl)cyclohexyl]pent-2-enoic acid?
The canonical SMILES for (E)-4-[4-(4-propylphenyl)cyclohexyl]pent-2-enoic acid is CCCc1ccc(C2CCC(C(C)/C=C/C(=O)O)CC2)cc1.
What is the InChIKey of (E)-4-[4-(4-propylphenyl)cyclohexyl]pent-2-enoic acid?
The InChIKey is QCURXZOBSZIEKR-LHHJGKSTSA-N. The full InChI is InChI=1S/C20H28O2/c1-3-4-16-6-8-18(9-7-16)19-12-10-17(11-13-19)15(2)5-14-20(21)22/h5-9,14-15,17,19H,3-4,10-13H2,1-2H3,(H,21,22)/b14-5+.
What are the key properties of (E)-4-[4-(4-propylphenyl)cyclohexyl]pent-2-enoic acid?
(E)-4-[4-(4-propylphenyl)cyclohexyl]pent-2-enoic acid has a molecular weight of 300.44 g/mol, XLogP of 5.19, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[4-(4-propylphenyl)cyclohexyl]pent-2-enoic acid is sourced from PubChem (CID 67642998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).