3-[4-[cyclohexyl(hydroxy)methyl]phenyl]cyclopentan-1-one;(Z)-hept-5-enoic acid

C25H36O4 — CID 143552435

IUPAC3-[4-[cyclohexyl(hydroxy)methyl]phenyl]cyclopentan-1-one;(Z)-hept-5-enoic acid
SMILESC/C=C\CCCC(=O)O.O=C1CCC(c2ccc(C(O)C3CCCCC3)cc2)C1
InChIInChI=1S/C18H24O2.C7H12O2/c19-17-11-10-16(12-17)13-6-8-15(9-7-13)18(20)14-4-2-1-3-5-14;1-2-3-4-5-6-7(8)9/h6-9,14,16,18,20H,1-5,10-12H2;2-3H,4-6H2,1H3,(H,8,9)/b;3-2-
InChIKeyZVLAJVZMIYITJX-AHNKWOMYSA-N
MW400.56 g/mol
LogP5.95
Rot. Bonds7

About 3-[4-[cyclohexyl(hydroxy)methyl]phenyl]cyclopentan-1-one;(Z)-hept-5-enoic acid

3-[4-[cyclohexyl(hydroxy)methyl]phenyl]cyclopentan-1-one;(Z)-hept-5-enoic acid (PubChem CID 143552435) has the molecular formula C25H36O4 and a molecular weight of 400.56 g/mol. Its IUPAC name is 3-[4-[cyclohexyl(hydroxy)methyl]phenyl]cyclopentan-1-one;(Z)-hept-5-enoic acid.

Molecular Properties

Compound Name3-[4-[cyclohexyl(hydroxy)methyl]phenyl]cyclopentan-1-one;(Z)-hept-5-enoic acid
PubChem CID143552435
Molecular FormulaC25H36O4
Molecular Weight400.56 g/mol
Exact Mass400.26
IUPAC Name3-[4-[cyclohexyl(hydroxy)methyl]phenyl]cyclopentan-1-one;(Z)-hept-5-enoic acid
SMILESC/C=C\CCCC(=O)O.O=C1CCC(c2ccc(C(O)C3CCCCC3)cc2)C1
InChIInChI=1S/C18H24O2.C7H12O2/c19-17-11-10-16(12-17)13-6-8-15(9-7-13)18(20)14-4-2-1-3-5-14;1-2-3-4-5-6-7(8)9/h6-9,14,16,18,20H,1-5,10-12H2;2-3H,4-6H2,1H3,(H,8,9)/b;3-2-
InChIKeyZVLAJVZMIYITJX-AHNKWOMYSA-N
XLogP5.95
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.56
LogP ≤ 55.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

7-[(1R)-2-[4-[cyclohexyl(hydroxy)methyl]phenyl]-5-oxocyclopentyl]hept-5-enoic acid
CID 91291539
3-[4-(cyclohexylmethyl)phenyl]cyclopentan-1-one;methyl (Z)-hept-5-enoate
CID 143552426
7-[(1R,2R)-2-chloro-5-[4-[cyclohexyl(hydroxy)methyl]phenyl]cyclopentyl]hept-5-enoic acid
CID 91589536
7-[(1R,2S)-2-[4-[cyclohexyl(hydroxy)methyl]phenyl]-5-oxocyclopentyl]heptanoic acid
CID 59465580
methyl 7-[(1R,2S)-2-[4-[(R)-cyclohexyl(hydroxy)methyl]phenyl]-5-oxocyclopentyl]hept-5-enoate
CID 91163041
4-[[4-[cyclohexyl(hydroxy)methyl]benzoyl]amino]butanoic acid
CID 174507866
3-(4-propan-2-ylphenyl)cyclopentan-1-one
CID 64519954
1-[4-[(1S,2S,4S)-2,4-dichlorocyclopentyl]phenyl]hexan-1-ol;(Z)-hept-5-enoic acid
CID 143863383
methyl (Z)-7-[(1R,2S,3R,5S)-5-chloro-2-[4-[cyclohexyl(hydroxy)methyl]phenyl]-3-hydroxycyclopentyl]hept-5-enoate
CID 69352402
methyl (E)-7-[5-chloro-2-[4-[cyclohexyl(hydroxy)methyl]phenyl]-3-hydroxycyclopentyl]hept-5-enoate
CID 23549467
cyclohexyl-(4-ethylphenyl)methanol
CID 60797623
(Z)-8-[2-[4-(1-hydroxyhexyl)phenyl]-5-oxocyclopentyl]oct-5-enoic acid
CID 70865884

Frequently Asked Questions

What is the IUPAC name of 3-[4-[cyclohexyl(hydroxy)methyl]phenyl]cyclopentan-1-one;(Z)-hept-5-enoic acid?
The IUPAC name of 3-[4-[cyclohexyl(hydroxy)methyl]phenyl]cyclopentan-1-one;(Z)-hept-5-enoic acid (CID 143552435) is 3-[4-[cyclohexyl(hydroxy)methyl]phenyl]cyclopentan-1-one;(Z)-hept-5-enoic acid.
What is the SMILES notation for 3-[4-[cyclohexyl(hydroxy)methyl]phenyl]cyclopentan-1-one;(Z)-hept-5-enoic acid?
The canonical SMILES for 3-[4-[cyclohexyl(hydroxy)methyl]phenyl]cyclopentan-1-one;(Z)-hept-5-enoic acid is C/C=C\CCCC(=O)O.O=C1CCC(c2ccc(C(O)C3CCCCC3)cc2)C1.
What is the InChIKey of 3-[4-[cyclohexyl(hydroxy)methyl]phenyl]cyclopentan-1-one;(Z)-hept-5-enoic acid?
The InChIKey is ZVLAJVZMIYITJX-AHNKWOMYSA-N. The full InChI is InChI=1S/C18H24O2.C7H12O2/c19-17-11-10-16(12-17)13-6-8-15(9-7-13)18(20)14-4-2-1-3-5-14;1-2-3-4-5-6-7(8)9/h6-9,14,16,18,20H,1-5,10-12H2;2-3H,4-6H2,1H3,(H,8,9)/b;3-2-.
What are the key properties of 3-[4-[cyclohexyl(hydroxy)methyl]phenyl]cyclopentan-1-one;(Z)-hept-5-enoic acid?
3-[4-[cyclohexyl(hydroxy)methyl]phenyl]cyclopentan-1-one;(Z)-hept-5-enoic acid has a molecular weight of 400.56 g/mol, XLogP of 5.95, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[cyclohexyl(hydroxy)methyl]phenyl]cyclopentan-1-one;(Z)-hept-5-enoic acid is sourced from PubChem (CID 143552435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).