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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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).