(Z,3R)-12-cyclohexyl-3-(2-phenylethyl)dodec-9-enoic acid

C26H40O2 — CID 163017288

IUPAC(Z,3R)-12-cyclohexyl-3-(2-phenylethyl)dodec-9-enoic acid
SMILESO=C(O)C[C@H](CCCCC/C=C\CCC1CCCCC1)CCc1ccccc1
InChIInChI=1S/C26H40O2/c27-26(28)22-25(21-20-24-17-12-7-13-18-24)19-9-5-3-1-2-4-8-14-23-15-10-6-11-16-23/h2,4,7,12-13,17-18,23,25H,1,3,5-6,8-11,14-16,19-22H2,(H,27,28)/b4-2-/t25-/m1/s1
InChIKeyCAMBLKWSVRQBMS-AFNUAEIFSA-N
MW384.60 g/mol
LogP7.58
Rot. Bonds14

About (Z,3R)-12-cyclohexyl-3-(2-phenylethyl)dodec-9-enoic acid

(Z,3R)-12-cyclohexyl-3-(2-phenylethyl)dodec-9-enoic acid (PubChem CID 163017288) has the molecular formula C26H40O2 and a molecular weight of 384.60 g/mol. Its IUPAC name is (Z,3R)-12-cyclohexyl-3-(2-phenylethyl)dodec-9-enoic acid.

Molecular Properties

Compound Name(Z,3R)-12-cyclohexyl-3-(2-phenylethyl)dodec-9-enoic acid
PubChem CID163017288
Molecular FormulaC26H40O2
Molecular Weight384.60 g/mol
Exact Mass384.30
IUPAC Name(Z,3R)-12-cyclohexyl-3-(2-phenylethyl)dodec-9-enoic acid
SMILESO=C(O)C[C@H](CCCCC/C=C\CCC1CCCCC1)CCc1ccccc1
InChIInChI=1S/C26H40O2/c27-26(28)22-25(21-20-24-17-12-7-13-18-24)19-9-5-3-1-2-4-8-14-23-15-10-6-11-16-23/h2,4,7,12-13,17-18,23,25H,1,3,5-6,8-11,14-16,19-22H2,(H,27,28)/b4-2-/t25-/m1/s1
InChIKeyCAMBLKWSVRQBMS-AFNUAEIFSA-N
XLogP7.58
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds14
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.60
LogP ≤ 57.58
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'}

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Related Compounds

12-cyclohexyl-3-(2-phenylethyl)dodec-9-enoic acid
CID 163017286
[6-cyclopentyl-3-(3-cyclopentylpropyl)hexyl]benzene
CID 564248
[3-(cyclohexylmethyl)-6-phenylhexyl]benzene
CID 173252623
4-(2-aminoethyl)-12-cyclohexyl-3-[(1-phenylcyclohexyl)methyl]dodec-9-enoic acid
CID 162811390
2-[(1S,2S,5R,6S)-6-(2-aminoethyl)-2-benzyl-5-[(Z,2R)-7-cyclohexyl-2-(2-phenylethyl)hept-4-enyl]cyclohex-3-en-1-yl]acetic acid
CID 163070355
7-(2-phenylethyl)hexadec-9-enoic acid
CID 162961291
3-(3-phenylpropyl)octadecanoic acid
CID 146469520
(Z)-18-cyclohexyloctadec-9-enoic acid
CID 70304704
2-phenylethylcyclooctane
CID 54073487
3-[[[3-cyclohexyl-1-(4-methoxycarbonylanilino)-1-oxopropan-2-yl]amino]methyl]-5-phenylpentanoic acid
CID 54407899
(1-cyclohexyl-5-phenylpentan-3-yl)hydrazine
CID 105285878
(Z)-2-hydroxy-18-phenyloctadec-9-enoic acid
CID 67655950

Frequently Asked Questions

What is the IUPAC name of (Z,3R)-12-cyclohexyl-3-(2-phenylethyl)dodec-9-enoic acid?
The IUPAC name of (Z,3R)-12-cyclohexyl-3-(2-phenylethyl)dodec-9-enoic acid (CID 163017288) is (Z,3R)-12-cyclohexyl-3-(2-phenylethyl)dodec-9-enoic acid.
What is the SMILES notation for (Z,3R)-12-cyclohexyl-3-(2-phenylethyl)dodec-9-enoic acid?
The canonical SMILES for (Z,3R)-12-cyclohexyl-3-(2-phenylethyl)dodec-9-enoic acid is O=C(O)C[C@H](CCCCC/C=C\CCC1CCCCC1)CCc1ccccc1.
What is the InChIKey of (Z,3R)-12-cyclohexyl-3-(2-phenylethyl)dodec-9-enoic acid?
The InChIKey is CAMBLKWSVRQBMS-AFNUAEIFSA-N. The full InChI is InChI=1S/C26H40O2/c27-26(28)22-25(21-20-24-17-12-7-13-18-24)19-9-5-3-1-2-4-8-14-23-15-10-6-11-16-23/h2,4,7,12-13,17-18,23,25H,1,3,5-6,8-11,14-16,19-22H2,(H,27,28)/b4-2-/t25-/m1/s1.
What are the key properties of (Z,3R)-12-cyclohexyl-3-(2-phenylethyl)dodec-9-enoic acid?
(Z,3R)-12-cyclohexyl-3-(2-phenylethyl)dodec-9-enoic acid has a molecular weight of 384.60 g/mol, XLogP of 7.58, 14 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (Z,3R)-12-cyclohexyl-3-(2-phenylethyl)dodec-9-enoic acid is sourced from PubChem (CID 163017288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).