(E)-3-[4-[(4-octylcyclohexyl)methoxy]phenyl]prop-2-enoic acid

C24H36O3 — CID 68610633

IUPAC(E)-3-[4-[(4-octylcyclohexyl)methoxy]phenyl]prop-2-enoic acid
SMILESCCCCCCCCC1CCC(COc2ccc(/C=C/C(=O)O)cc2)CC1
InChIInChI=1S/C24H36O3/c1-2-3-4-5-6-7-8-20-9-11-22(12-10-20)19-27-23-16-13-21(14-17-23)15-18-24(25)26/h13-18,20,22H,2-12,19H2,1H3,(H,25,26)/b18-15+
InChIKeyXRHLAIMIZYEZAI-OBGWFSINSA-N
MW372.55 g/mol
LogP6.72
Rot. Bonds12

About (E)-3-[4-[(4-octylcyclohexyl)methoxy]phenyl]prop-2-enoic acid

(E)-3-[4-[(4-octylcyclohexyl)methoxy]phenyl]prop-2-enoic acid (PubChem CID 68610633) has the molecular formula C24H36O3 and a molecular weight of 372.55 g/mol. Its IUPAC name is (E)-3-[4-[(4-octylcyclohexyl)methoxy]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-[(4-octylcyclohexyl)methoxy]phenyl]prop-2-enoic acid
PubChem CID68610633
Molecular FormulaC24H36O3
Molecular Weight372.55 g/mol
Exact Mass372.27
IUPAC Name(E)-3-[4-[(4-octylcyclohexyl)methoxy]phenyl]prop-2-enoic acid
SMILESCCCCCCCCC1CCC(COc2ccc(/C=C/C(=O)O)cc2)CC1
InChIInChI=1S/C24H36O3/c1-2-3-4-5-6-7-8-20-9-11-22(12-10-20)19-27-23-16-13-21(14-17-23)15-18-24(25)26/h13-18,20,22H,2-12,19H2,1H3,(H,25,26)/b18-15+
InChIKeyXRHLAIMIZYEZAI-OBGWFSINSA-N
XLogP6.72
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.55
LogP ≤ 56.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[4-[(4-propoxycyclohexyl)methoxy]phenyl]prop-2-enoic acid
CID 68611810
3-[4-[difluoro-(4-pentylcyclohexyl)methoxy]phenyl]prop-2-enoic acid
CID 67454974
3-(4-decoxyphenyl)prop-2-enoic acid
CID 3472198
(4-hexylcyclohexyl)methoxybenzene
CID 57019623
(E)-3-[4-(oxan-4-ylmethoxy)phenyl]prop-2-enoic acid
CID 62386800
5,5-bis[(4-aminophenyl)methyl]-1,9-bis[4-[(4-heptylcyclohexyl)methoxy]phenyl]-4,4-dihydroxynona-1,8-diene-3,7-dione
CID 91536996
(1E,8E)-5-(2,4-diaminophenyl)-4,6-dihydroxy-1,9-bis[4-[(4-octylcyclohexyl)methoxy]phenyl]nona-1,8-diene-3,7-dione
CID 68614133
3-[4-(2-hexoxyethoxy)phenyl]prop-2-enoic acid
CID 76908990
1-[3-(4-heptylcyclohexyl)propoxy]-4-[(4-propylcyclohexyl)methoxy]benzene
CID 19739250
1-[3-(4-ethylcyclohexyl)propoxy]-4-[(4-hexylcyclohexyl)methoxy]benzene
CID 19738873
(E)-3-[4-[2-(2-cyclopropylethoxy)ethoxy]phenyl]prop-2-enoic acid
CID 106203861
3-[(E)-3-[4-[(4-propylcyclohexyl)methoxy]phenyl]prop-2-enoyl]oxypropyl 3,5-diaminobenzoate
CID 68610916

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[(4-octylcyclohexyl)methoxy]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-[(4-octylcyclohexyl)methoxy]phenyl]prop-2-enoic acid (CID 68610633) is (E)-3-[4-[(4-octylcyclohexyl)methoxy]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-[(4-octylcyclohexyl)methoxy]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-[(4-octylcyclohexyl)methoxy]phenyl]prop-2-enoic acid is CCCCCCCCC1CCC(COc2ccc(/C=C/C(=O)O)cc2)CC1.
What is the InChIKey of (E)-3-[4-[(4-octylcyclohexyl)methoxy]phenyl]prop-2-enoic acid?
The InChIKey is XRHLAIMIZYEZAI-OBGWFSINSA-N. The full InChI is InChI=1S/C24H36O3/c1-2-3-4-5-6-7-8-20-9-11-22(12-10-20)19-27-23-16-13-21(14-17-23)15-18-24(25)26/h13-18,20,22H,2-12,19H2,1H3,(H,25,26)/b18-15+.
What are the key properties of (E)-3-[4-[(4-octylcyclohexyl)methoxy]phenyl]prop-2-enoic acid?
(E)-3-[4-[(4-octylcyclohexyl)methoxy]phenyl]prop-2-enoic acid has a molecular weight of 372.55 g/mol, XLogP of 6.72, 12 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[(4-octylcyclohexyl)methoxy]phenyl]prop-2-enoic acid is sourced from PubChem (CID 68610633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).