propan-2-yl (Z)-7-[(1S,2S,3R,5S)-3,5-dimethyl-2-[(3R)-3-methyl-5-phenylpentyl]cyclopentyl]hept-5-enoate

C29H46O2 — CID 70958041

IUPACpropan-2-yl (Z)-7-[(1S,2S,3R,5S)-3,5-dimethyl-2-[(3R)-3-methyl-5-phenylpentyl]cyclopentyl]hept-5-enoate
SMILESCC(C)OC(=O)CCC/C=C\C[C@@H]1[C@@H](CC[C@@H](C)CCc2ccccc2)[C@H](C)C[C@@H]1C
InChIInChI=1S/C29H46O2/c1-22(2)31-29(30)16-12-7-6-11-15-27-24(4)21-25(5)28(27)20-18-23(3)17-19-26-13-9-8-10-14-26/h6,8-11,13-14,22-25,27-28H,7,12,15-21H2,1-5H3/b11-6-/t23-,24-,25+,27-,28-/m0/s1
InChIKeyJTIWRIIQRAESKG-NMIWRVFSSA-N
MW426.69 g/mol
LogP8.01
Rot. Bonds13

About propan-2-yl (Z)-7-[(1S,2S,3R,5S)-3,5-dimethyl-2-[(3R)-3-methyl-5-phenylpentyl]cyclopentyl]hept-5-enoate

propan-2-yl (Z)-7-[(1S,2S,3R,5S)-3,5-dimethyl-2-[(3R)-3-methyl-5-phenylpentyl]cyclopentyl]hept-5-enoate (PubChem CID 70958041) has the molecular formula C29H46O2 and a molecular weight of 426.69 g/mol. Its IUPAC name is propan-2-yl (Z)-7-[(1S,2S,3R,5S)-3,5-dimethyl-2-[(3R)-3-methyl-5-phenylpentyl]cyclopentyl]hept-5-enoate.

Molecular Properties

Compound Namepropan-2-yl (Z)-7-[(1S,2S,3R,5S)-3,5-dimethyl-2-[(3R)-3-methyl-5-phenylpentyl]cyclopentyl]hept-5-enoate
PubChem CID70958041
Molecular FormulaC29H46O2
Molecular Weight426.69 g/mol
Exact Mass426.35
IUPAC Namepropan-2-yl (Z)-7-[(1S,2S,3R,5S)-3,5-dimethyl-2-[(3R)-3-methyl-5-phenylpentyl]cyclopentyl]hept-5-enoate
SMILESCC(C)OC(=O)CCC/C=C\C[C@@H]1[C@@H](CC[C@@H](C)CCc2ccccc2)[C@H](C)C[C@@H]1C
InChIInChI=1S/C29H46O2/c1-22(2)31-29(30)16-12-7-6-11-15-27-24(4)21-25(5)28(27)20-18-23(3)17-19-26-13-9-8-10-14-26/h6,8-11,13-14,22-25,27-28H,7,12,15-21H2,1-5H3/b11-6-/t23-,24-,25+,27-,28-/m0/s1
InChIKeyJTIWRIIQRAESKG-NMIWRVFSSA-N
XLogP8.01
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.69
LogP ≤ 58.01
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'}

Analyze propan-2-yl (Z)-7-[(1S,2S,3R,5S)-3,5-dimethyl-2-[(3R)-3-methyl-5-phenylpentyl]cyclopentyl]hept-5-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

propan-2-yl (Z)-7-[(1S,2R,3R,5S)-3-hydroxy-5-methyl-2-[(3R)-3-methyl-5-phenylpentyl]cyclopentyl]hept-5-enoate
CID 70958049
deuterio(fluoro)methane;(Z)-7-[(1S,2R,3R,5S)-3-hydroxy-5-methyl-2-[(3R)-3-methyl-5-phenylpentyl]cyclopentyl]hept-5-enoic acid;(Z)-7-[(1R,2S,3R,5S)-5-hydroxy-3-methyl-2-[(3R)-3-methyl-5-phenylpentyl]cyclopentyl]hept-5-enoic acid;propan-2-yl (Z)-7-[(1S,2R,3R,5S)-3-hydroxy-5-methyl-2-[(3R)-3-methyl-5-phenylpentyl]cyclopentyl]hept-5-enoate;propan-2-yl (Z)-7-[(1R,2S,3R,5S)-5-hydroxy-3-methyl-2-[(3R)-3-methyl-5-phenylpentyl]cyclopentyl]hept-5-enoate
CID 157495439
propan-2-yl 7-[(1S,2S,3R,5S)-3,5-dimethyl-2-[(3R)-3-methyl-5-phenylpentyl]cyclopentyl]heptanoate
CID 118530939
propan-2-yl (Z)-7-[(1R,2R)-3,5-dihydroxy-2-(3-hydroxy-8-phenyloctyl)cyclopentyl]hept-5-enoate
CID 59962083
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,3R,5S)-5-acetyloxy-3-hydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]hept-5-enoate
CID 139024558
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,2R)-3-hydroxy-2-(3-hydroxy-5-phenylpentyl)-5-oxocyclopentyl]hept-5-enoate
CID 91551123
propan-2-yl (E)-7-[(1R,2R,3R,5S)-2-[(3R)-5-phenyl-3-triethylsilyloxypentyl]-3,5-bis(triethylsilyloxy)cyclopentyl]hept-5-enoate
CID 171042383
(Z)-7-[(1S,2R,3R,5S)-3-hydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]-5-methylcyclopentyl]hept-5-enoic acid
CID 118372718
7-[5-hydroxy-2-(3-hydroxy-5-phenylpentyl)-3-methylcyclopentyl]hept-5-enoic acid
CID 123405153

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (Z)-7-[(1S,2S,3R,5S)-3,5-dimethyl-2-[(3R)-3-methyl-5-phenylpentyl]cyclopentyl]hept-5-enoate?
The IUPAC name of propan-2-yl (Z)-7-[(1S,2S,3R,5S)-3,5-dimethyl-2-[(3R)-3-methyl-5-phenylpentyl]cyclopentyl]hept-5-enoate (CID 70958041) is propan-2-yl (Z)-7-[(1S,2S,3R,5S)-3,5-dimethyl-2-[(3R)-3-methyl-5-phenylpentyl]cyclopentyl]hept-5-enoate.
What is the SMILES notation for propan-2-yl (Z)-7-[(1S,2S,3R,5S)-3,5-dimethyl-2-[(3R)-3-methyl-5-phenylpentyl]cyclopentyl]hept-5-enoate?
The canonical SMILES for propan-2-yl (Z)-7-[(1S,2S,3R,5S)-3,5-dimethyl-2-[(3R)-3-methyl-5-phenylpentyl]cyclopentyl]hept-5-enoate is CC(C)OC(=O)CCC/C=C\C[C@@H]1[C@@H](CC[C@@H](C)CCc2ccccc2)[C@H](C)C[C@@H]1C.
What is the InChIKey of propan-2-yl (Z)-7-[(1S,2S,3R,5S)-3,5-dimethyl-2-[(3R)-3-methyl-5-phenylpentyl]cyclopentyl]hept-5-enoate?
The InChIKey is JTIWRIIQRAESKG-NMIWRVFSSA-N. The full InChI is InChI=1S/C29H46O2/c1-22(2)31-29(30)16-12-7-6-11-15-27-24(4)21-25(5)28(27)20-18-23(3)17-19-26-13-9-8-10-14-26/h6,8-11,13-14,22-25,27-28H,7,12,15-21H2,1-5H3/b11-6-/t23-,24-,25+,27-,28-/m0/s1.
What are the key properties of propan-2-yl (Z)-7-[(1S,2S,3R,5S)-3,5-dimethyl-2-[(3R)-3-methyl-5-phenylpentyl]cyclopentyl]hept-5-enoate?
propan-2-yl (Z)-7-[(1S,2S,3R,5S)-3,5-dimethyl-2-[(3R)-3-methyl-5-phenylpentyl]cyclopentyl]hept-5-enoate has a molecular weight of 426.69 g/mol, XLogP of 8.01, 13 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (Z)-7-[(1S,2S,3R,5S)-3,5-dimethyl-2-[(3R)-3-methyl-5-phenylpentyl]cyclopentyl]hept-5-enoate is sourced from PubChem (CID 70958041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).