methyl (Z)-7-[(1R,3R)-2-(4-hexylphenyl)-3-methylcyclopentyl]hept-5-enoate

C26H40O2 — CID 163831108

IUPACmethyl (Z)-7-[(1R,3R)-2-(4-hexylphenyl)-3-methylcyclopentyl]hept-5-enoate
SMILESCCCCCCc1ccc(C2[C@@H](C/C=C\CCCC(=O)OC)CC[C@H]2C)cc1
InChIInChI=1S/C26H40O2/c1-4-5-6-9-12-22-16-19-24(20-17-22)26-21(2)15-18-23(26)13-10-7-8-11-14-25(27)28-3/h7,10,16-17,19-21,23,26H,4-6,8-9,11-15,18H2,1-3H3/b10-7-/t21-,23+,26?/m1/s1
InChIKeyODSHYZMJTCGGPI-CUNWRFHLSA-N
MW384.60 g/mol
LogP7.23
Rot. Bonds12

About methyl (Z)-7-[(1R,3R)-2-(4-hexylphenyl)-3-methylcyclopentyl]hept-5-enoate

methyl (Z)-7-[(1R,3R)-2-(4-hexylphenyl)-3-methylcyclopentyl]hept-5-enoate (PubChem CID 163831108) has the molecular formula C26H40O2 and a molecular weight of 384.60 g/mol. Its IUPAC name is methyl (Z)-7-[(1R,3R)-2-(4-hexylphenyl)-3-methylcyclopentyl]hept-5-enoate.

Molecular Properties

Compound Namemethyl (Z)-7-[(1R,3R)-2-(4-hexylphenyl)-3-methylcyclopentyl]hept-5-enoate
PubChem CID163831108
Molecular FormulaC26H40O2
Molecular Weight384.60 g/mol
Exact Mass384.30
IUPAC Namemethyl (Z)-7-[(1R,3R)-2-(4-hexylphenyl)-3-methylcyclopentyl]hept-5-enoate
SMILESCCCCCCc1ccc(C2[C@@H](C/C=C\CCCC(=O)OC)CC[C@H]2C)cc1
InChIInChI=1S/C26H40O2/c1-4-5-6-9-12-22-16-19-24(20-17-22)26-21(2)15-18-23(26)13-10-7-8-11-14-25(27)28-3/h7,10,16-17,19-21,23,26H,4-6,8-9,11-15,18H2,1-3H3/b10-7-/t21-,23+,26?/m1/s1
InChIKeyODSHYZMJTCGGPI-CUNWRFHLSA-N
XLogP7.23
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.60
LogP ≤ 57.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

methyl (Z)-7-[(1R,2S,3S)-2-[4-(1-acetyloxyhexyl)phenyl]-3-hydroxycyclopentyl]hept-5-enoate
CID 59815099
methyl 7-[2-[4-(1-acetyloxyhexyl)phenyl]-3-hydroxycyclopentyl]hept-5-enoate
CID 76759021
7-[(2S,3R)-2-(4-hexylphenyl)-3-hydroxy-5-methylcyclopentyl]hept-5-enoic acid
CID 123494501
methyl 7-[(1R,2S,3R)-2-[4-[(1R)-1-acetyloxyhexyl]phenyl]-3-chlorocyclopentyl]hept-5-enoate
CID 123304570
(Z)-7-[(2S,3R,5R)-5-chloro-2-(4-hexylphenyl)-3-hydroxycyclopentyl]hept-5-enoic acid;methyl (Z)-7-[(2S,3R,5R)-5-chloro-2-(4-hexylphenyl)-3-hydroxycyclopentyl]hept-5-enoate;methyl (Z)-7-[(1R,2S,3R,5R)-5-chloro-3-hydroxy-2-[4-(1-hydroxyhexyl)phenyl]cyclopentyl]hept-5-enoate
CID 158331537
methyl dodec-5-enoate
CID 86010951
7-[(1R,2S,5R)-5-chloro-2-(4-hexylphenyl)-3-hydroxycyclopentyl]hept-5-enoic acid
CID 91350749
methyl (Z)-7-[(1R,2R,3R,5S)-3-amino-5-hydroxy-2-(5-phenylpentyl)cyclopentyl]hept-5-enoate
CID 90434779
methyl 8-[2-[(Z)-oct-2-enyl]cyclopropyl]octanoate
CID 69201087
methyl 8-(2-oct-2-enylcyclopropyl)octanoate
CID 69201092
methyl (Z)-undec-5-enoate
CID 11469683
methyl 7-[(1R,2S)-2-heptylsulfanylcyclopentyl]hept-5-enoate
CID 54215965

Frequently Asked Questions

What is the IUPAC name of methyl (Z)-7-[(1R,3R)-2-(4-hexylphenyl)-3-methylcyclopentyl]hept-5-enoate?
The IUPAC name of methyl (Z)-7-[(1R,3R)-2-(4-hexylphenyl)-3-methylcyclopentyl]hept-5-enoate (CID 163831108) is methyl (Z)-7-[(1R,3R)-2-(4-hexylphenyl)-3-methylcyclopentyl]hept-5-enoate.
What is the SMILES notation for methyl (Z)-7-[(1R,3R)-2-(4-hexylphenyl)-3-methylcyclopentyl]hept-5-enoate?
The canonical SMILES for methyl (Z)-7-[(1R,3R)-2-(4-hexylphenyl)-3-methylcyclopentyl]hept-5-enoate is CCCCCCc1ccc(C2[C@@H](C/C=C\CCCC(=O)OC)CC[C@H]2C)cc1.
What is the InChIKey of methyl (Z)-7-[(1R,3R)-2-(4-hexylphenyl)-3-methylcyclopentyl]hept-5-enoate?
The InChIKey is ODSHYZMJTCGGPI-CUNWRFHLSA-N. The full InChI is InChI=1S/C26H40O2/c1-4-5-6-9-12-22-16-19-24(20-17-22)26-21(2)15-18-23(26)13-10-7-8-11-14-25(27)28-3/h7,10,16-17,19-21,23,26H,4-6,8-9,11-15,18H2,1-3H3/b10-7-/t21-,23+,26?/m1/s1.
What are the key properties of methyl (Z)-7-[(1R,3R)-2-(4-hexylphenyl)-3-methylcyclopentyl]hept-5-enoate?
methyl (Z)-7-[(1R,3R)-2-(4-hexylphenyl)-3-methylcyclopentyl]hept-5-enoate has a molecular weight of 384.60 g/mol, XLogP of 7.23, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-7-[(1R,3R)-2-(4-hexylphenyl)-3-methylcyclopentyl]hept-5-enoate is sourced from PubChem (CID 163831108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).