[(E)-5-cyclohexylpent-4-enyl]benzene;methanol;propan-2-yl (Z)-hept-5-enoate

C28H46O3 — CID 143896573

IUPAC[(E)-5-cyclohexylpent-4-enyl]benzene;methanol;propan-2-yl (Z)-hept-5-enoate
SMILESC(=C/C1CCCCC1)\CCCc1ccccc1.C/C=C\CCCC(=O)OC(C)C.CO
InChIInChI=1S/C17H24.C10H18O2.CH4O/c1-4-10-16(11-5-1)14-8-3-9-15-17-12-6-2-7-13-17;1-4-5-6-7-8-10(11)12-9(2)3;1-2/h1,4-5,9-11,15,17H,2-3,6-8,12-14H2;4-5,9H,6-8H2,1-3H3;2H,1H3/b15-9+;5-4-;
InChIKeyRVPWXRKPQZJRTF-DUYDQFCUSA-N
MW430.67 g/mol
LogP7.44
Rot. Bonds10

About [(E)-5-cyclohexylpent-4-enyl]benzene;methanol;propan-2-yl (Z)-hept-5-enoate

[(E)-5-cyclohexylpent-4-enyl]benzene;methanol;propan-2-yl (Z)-hept-5-enoate (PubChem CID 143896573) has the molecular formula C28H46O3 and a molecular weight of 430.67 g/mol. Its IUPAC name is [(E)-5-cyclohexylpent-4-enyl]benzene;methanol;propan-2-yl (Z)-hept-5-enoate.

Molecular Properties

Compound Name[(E)-5-cyclohexylpent-4-enyl]benzene;methanol;propan-2-yl (Z)-hept-5-enoate
PubChem CID143896573
Molecular FormulaC28H46O3
Molecular Weight430.67 g/mol
Exact Mass430.34
IUPAC Name[(E)-5-cyclohexylpent-4-enyl]benzene;methanol;propan-2-yl (Z)-hept-5-enoate
SMILESC(=C/C1CCCCC1)\CCCc1ccccc1.C/C=C\CCCC(=O)OC(C)C.CO
InChIInChI=1S/C17H24.C10H18O2.CH4O/c1-4-10-16(11-5-1)14-8-3-9-15-17-12-6-2-7-13-17;1-4-5-6-7-8-10(11)12-9(2)3;1-2/h1,4-5,9-11,15,17H,2-3,6-8,12-14H2;4-5,9H,6-8H2,1-3H3;2H,1H3/b15-9+;5-4-;
InChIKeyRVPWXRKPQZJRTF-DUYDQFCUSA-N
XLogP7.44
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.67
LogP ≤ 57.44
H-Bond Donors ≤ 51
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

[(E)-5-cyclopentylpent-4-enyl]benzene;ethane;(Z,7Z)-7-ethylidene-8,9-dimethylundec-2-ene;propane
CID 143889008
[(E)-5-cyclopentylpent-4-enyl]benzene;ethane;bis(1-ethoxyethanol);(Z)-hept-5-enoic acid
CID 145386551
[(E)-5-cyclopentylpent-4-enyl]benzene;(Z)-N-ethylhept-5-enamide;tris(oxan-2-ol)
CID 145386549
propan-2-yl 7-[2-(3-hydroxy-5-phenylpentyl)cyclopentyl]hept-5-enoate
CID 91445561
[(E)-1-cyclopentyl-5-phenylpent-1-en-3-yl] 6-nitrooxyhexanoate;(Z)-N-ethylhept-5-enamide
CID 164855443
benzyl (Z)-hept-5-enoate
CID 163975250
(Z)-N-ethylhept-5-enamide;2-[(E)-5-phenylpent-1-enyl]cyclopentan-1-ol
CID 144501828
propan-2-yl (E)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3S)-3-hydroxy-5-phenylpent-1-enyl]cyclopentyl]hept-5-enoate
CID 56845829
propan-2-yl 7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-5-phenylpent-1-enyl]cyclopentyl]hept-5-enoate
CID 170923661
propan-2-yl 7-[(1R)-2-[(3S)-3-hydroxy-5-phenylpentyl]-5-oxocyclopent-2-en-1-yl]hept-5-enoate
CID 66692243
propan-2-yl 7-[(1R,2R)-3,5-dihydroxy-2-(3-hydroxy-8-phenyloctyl)cyclopentyl]hept-5-enoate
CID 90821985
propan-2-yl (Z)-7-[(1R,2R)-3,5-dihydroxy-2-(3-hydroxy-8-phenyloctyl)cyclopentyl]hept-5-enoate
CID 59962083

Frequently Asked Questions

What is the IUPAC name of [(E)-5-cyclohexylpent-4-enyl]benzene;methanol;propan-2-yl (Z)-hept-5-enoate?
The IUPAC name of [(E)-5-cyclohexylpent-4-enyl]benzene;methanol;propan-2-yl (Z)-hept-5-enoate (CID 143896573) is [(E)-5-cyclohexylpent-4-enyl]benzene;methanol;propan-2-yl (Z)-hept-5-enoate.
What is the SMILES notation for [(E)-5-cyclohexylpent-4-enyl]benzene;methanol;propan-2-yl (Z)-hept-5-enoate?
The canonical SMILES for [(E)-5-cyclohexylpent-4-enyl]benzene;methanol;propan-2-yl (Z)-hept-5-enoate is C(=C/C1CCCCC1)\CCCc1ccccc1.C/C=C\CCCC(=O)OC(C)C.CO.
What is the InChIKey of [(E)-5-cyclohexylpent-4-enyl]benzene;methanol;propan-2-yl (Z)-hept-5-enoate?
The InChIKey is RVPWXRKPQZJRTF-DUYDQFCUSA-N. The full InChI is InChI=1S/C17H24.C10H18O2.CH4O/c1-4-10-16(11-5-1)14-8-3-9-15-17-12-6-2-7-13-17;1-4-5-6-7-8-10(11)12-9(2)3;1-2/h1,4-5,9-11,15,17H,2-3,6-8,12-14H2;4-5,9H,6-8H2,1-3H3;2H,1H3/b15-9+;5-4-;.
What are the key properties of [(E)-5-cyclohexylpent-4-enyl]benzene;methanol;propan-2-yl (Z)-hept-5-enoate?
[(E)-5-cyclohexylpent-4-enyl]benzene;methanol;propan-2-yl (Z)-hept-5-enoate has a molecular weight of 430.67 g/mol, XLogP of 7.44, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-5-cyclohexylpent-4-enyl]benzene;methanol;propan-2-yl (Z)-hept-5-enoate is sourced from PubChem (CID 143896573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).