3-[4-(cyclohexylmethyl)phenyl]cyclopentan-1-one;methyl (Z)-hept-5-enoate

C26H38O3 — CID 143552426

IUPAC3-[4-(cyclohexylmethyl)phenyl]cyclopentan-1-one;methyl (Z)-hept-5-enoate
SMILESC/C=C\CCCC(=O)OC.O=C1CCC(c2ccc(CC3CCCCC3)cc2)C1
InChIInChI=1S/C18H24O.C8H14O2/c19-18-11-10-17(13-18)16-8-6-15(7-9-16)12-14-4-2-1-3-5-14;1-3-4-5-6-7-8(9)10-2/h6-9,14,17H,1-5,10-13H2;3-4H,5-7H2,1-2H3/b;4-3-
InChIKeyWZUHTVDPMSRZAG-QGAMPUOQSA-N
MW398.59 g/mol
LogP6.55
Rot. Bonds7

About 3-[4-(cyclohexylmethyl)phenyl]cyclopentan-1-one;methyl (Z)-hept-5-enoate

3-[4-(cyclohexylmethyl)phenyl]cyclopentan-1-one;methyl (Z)-hept-5-enoate (PubChem CID 143552426) has the molecular formula C26H38O3 and a molecular weight of 398.59 g/mol. Its IUPAC name is 3-[4-(cyclohexylmethyl)phenyl]cyclopentan-1-one;methyl (Z)-hept-5-enoate.

Molecular Properties

Compound Name3-[4-(cyclohexylmethyl)phenyl]cyclopentan-1-one;methyl (Z)-hept-5-enoate
PubChem CID143552426
Molecular FormulaC26H38O3
Molecular Weight398.59 g/mol
Exact Mass398.28
IUPAC Name3-[4-(cyclohexylmethyl)phenyl]cyclopentan-1-one;methyl (Z)-hept-5-enoate
SMILESC/C=C\CCCC(=O)OC.O=C1CCC(c2ccc(CC3CCCCC3)cc2)C1
InChIInChI=1S/C18H24O.C8H14O2/c19-18-11-10-17(13-18)16-8-6-15(7-9-16)12-14-4-2-1-3-5-14;1-3-4-5-6-7-8(9)10-2/h6-9,14,17H,1-5,10-13H2;3-4H,5-7H2,1-2H3/b;4-3-
InChIKeyWZUHTVDPMSRZAG-QGAMPUOQSA-N
XLogP6.55
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.59
LogP ≤ 56.55
H-Bond Donors ≤ 50
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

CID 3965
CID 3965
CID 23663407
CID 23663407
CID 26436
CID 26436
CID 109101
CID 109101
CID 23674745
CID 23674745
CID 11139492
CID 11139492
CID 15616469
CID 15616469
CID 44332279
CID 44332279
CID 68122021
CID 68122021
CID 3040652
CID 3040652
CID 151102
CID 151102
CID 2796406
CID 2796406

Frequently Asked Questions

What is the IUPAC name of 3-[4-(cyclohexylmethyl)phenyl]cyclopentan-1-one;methyl (Z)-hept-5-enoate?
The IUPAC name of 3-[4-(cyclohexylmethyl)phenyl]cyclopentan-1-one;methyl (Z)-hept-5-enoate (CID 143552426) is 3-[4-(cyclohexylmethyl)phenyl]cyclopentan-1-one;methyl (Z)-hept-5-enoate.
What is the SMILES notation for 3-[4-(cyclohexylmethyl)phenyl]cyclopentan-1-one;methyl (Z)-hept-5-enoate?
The canonical SMILES for 3-[4-(cyclohexylmethyl)phenyl]cyclopentan-1-one;methyl (Z)-hept-5-enoate is C/C=C\CCCC(=O)OC.O=C1CCC(c2ccc(CC3CCCCC3)cc2)C1.
What is the InChIKey of 3-[4-(cyclohexylmethyl)phenyl]cyclopentan-1-one;methyl (Z)-hept-5-enoate?
The InChIKey is WZUHTVDPMSRZAG-QGAMPUOQSA-N. The full InChI is InChI=1S/C18H24O.C8H14O2/c19-18-11-10-17(13-18)16-8-6-15(7-9-16)12-14-4-2-1-3-5-14;1-3-4-5-6-7-8(9)10-2/h6-9,14,17H,1-5,10-13H2;3-4H,5-7H2,1-2H3/b;4-3-.
What are the key properties of 3-[4-(cyclohexylmethyl)phenyl]cyclopentan-1-one;methyl (Z)-hept-5-enoate?
3-[4-(cyclohexylmethyl)phenyl]cyclopentan-1-one;methyl (Z)-hept-5-enoate has a molecular weight of 398.59 g/mol, XLogP of 6.55, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(cyclohexylmethyl)phenyl]cyclopentan-1-one;methyl (Z)-hept-5-enoate is sourced from PubChem (CID 143552426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).