(2E,4E)-5-[(1S,2S,5R)-2-[(Z)-4-chloro-3-methylbut-2-enyl]-5-[(4-methoxyphenyl)methoxy]-2-methylcyclopentyl]penta-2,4-dienal

C24H31ClO3 — CID 134924101

IUPAC(2E,4E)-5-[(1S,2S,5R)-2-[(Z)-4-chloro-3-methylbut-2-enyl]-5-[(4-methoxyphenyl)methoxy]-2-methylcyclopentyl]penta-2,4-dienal
SMILESCOc1ccc(CO[C@@H]2CC[C@@](C)(C/C=C(/C)CCl)[C@@H]2/C=C/C=C/C=O)cc1
InChIInChI=1S/C24H31ClO3/c1-19(17-25)12-14-24(2)15-13-23(22(24)7-5-4-6-16-26)28-18-20-8-10-21(27-3)11-9-20/h4-12,16,22-23H,13-15,17-18H2,1-3H3/b6-4+,7-5+,19-12-/t22-,23-,24-/m1/s1
InChIKeyFWSGHENVLNFWPB-MMFKAYHSSA-N
MW402.96 g/mol
LogP5.88
Rot. Bonds10

About (2E,4E)-5-[(1S,2S,5R)-2-[(Z)-4-chloro-3-methylbut-2-enyl]-5-[(4-methoxyphenyl)methoxy]-2-methylcyclopentyl]penta-2,4-dienal

(2E,4E)-5-[(1S,2S,5R)-2-[(Z)-4-chloro-3-methylbut-2-enyl]-5-[(4-methoxyphenyl)methoxy]-2-methylcyclopentyl]penta-2,4-dienal (PubChem CID 134924101) has the molecular formula C24H31ClO3 and a molecular weight of 402.96 g/mol. Its IUPAC name is (2E,4E)-5-[(1S,2S,5R)-2-[(Z)-4-chloro-3-methylbut-2-enyl]-5-[(4-methoxyphenyl)methoxy]-2-methylcyclopentyl]penta-2,4-dienal.

Molecular Properties

Compound Name(2E,4E)-5-[(1S,2S,5R)-2-[(Z)-4-chloro-3-methylbut-2-enyl]-5-[(4-methoxyphenyl)methoxy]-2-methylcyclopentyl]penta-2,4-dienal
PubChem CID134924101
Molecular FormulaC24H31ClO3
Molecular Weight402.96 g/mol
Exact Mass402.20
IUPAC Name(2E,4E)-5-[(1S,2S,5R)-2-[(Z)-4-chloro-3-methylbut-2-enyl]-5-[(4-methoxyphenyl)methoxy]-2-methylcyclopentyl]penta-2,4-dienal
SMILESCOc1ccc(CO[C@@H]2CC[C@@](C)(C/C=C(/C)CCl)[C@@H]2/C=C/C=C/C=O)cc1
InChIInChI=1S/C24H31ClO3/c1-19(17-25)12-14-24(2)15-13-23(22(24)7-5-4-6-16-26)28-18-20-8-10-21(27-3)11-9-20/h4-12,16,22-23H,13-15,17-18H2,1-3H3/b6-4+,7-5+,19-12-/t22-,23-,24-/m1/s1
InChIKeyFWSGHENVLNFWPB-MMFKAYHSSA-N
XLogP5.88
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.96
LogP ≤ 55.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze (2E,4E)-5-[(1S,2S,5R)-2-[(Z)-4-chloro-3-methylbut-2-enyl]-5-[(4-methoxyphenyl)methoxy]-2-methylcyclopentyl]penta-2,4-dienal with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2E,4E)-5-[(1S,2S,5R)-2-[(Z)-4-chloro-3-methylbut-2-enyl]-5-[(4-methoxyphenyl)methoxy]-2-methylcyclopentyl]penta-2,4-dienal?
The IUPAC name of (2E,4E)-5-[(1S,2S,5R)-2-[(Z)-4-chloro-3-methylbut-2-enyl]-5-[(4-methoxyphenyl)methoxy]-2-methylcyclopentyl]penta-2,4-dienal (CID 134924101) is (2E,4E)-5-[(1S,2S,5R)-2-[(Z)-4-chloro-3-methylbut-2-enyl]-5-[(4-methoxyphenyl)methoxy]-2-methylcyclopentyl]penta-2,4-dienal.
What is the SMILES notation for (2E,4E)-5-[(1S,2S,5R)-2-[(Z)-4-chloro-3-methylbut-2-enyl]-5-[(4-methoxyphenyl)methoxy]-2-methylcyclopentyl]penta-2,4-dienal?
The canonical SMILES for (2E,4E)-5-[(1S,2S,5R)-2-[(Z)-4-chloro-3-methylbut-2-enyl]-5-[(4-methoxyphenyl)methoxy]-2-methylcyclopentyl]penta-2,4-dienal is COc1ccc(CO[C@@H]2CC[C@@](C)(C/C=C(/C)CCl)[C@@H]2/C=C/C=C/C=O)cc1.
What is the InChIKey of (2E,4E)-5-[(1S,2S,5R)-2-[(Z)-4-chloro-3-methylbut-2-enyl]-5-[(4-methoxyphenyl)methoxy]-2-methylcyclopentyl]penta-2,4-dienal?
The InChIKey is FWSGHENVLNFWPB-MMFKAYHSSA-N. The full InChI is InChI=1S/C24H31ClO3/c1-19(17-25)12-14-24(2)15-13-23(22(24)7-5-4-6-16-26)28-18-20-8-10-21(27-3)11-9-20/h4-12,16,22-23H,13-15,17-18H2,1-3H3/b6-4+,7-5+,19-12-/t22-,23-,24-/m1/s1.
What are the key properties of (2E,4E)-5-[(1S,2S,5R)-2-[(Z)-4-chloro-3-methylbut-2-enyl]-5-[(4-methoxyphenyl)methoxy]-2-methylcyclopentyl]penta-2,4-dienal?
(2E,4E)-5-[(1S,2S,5R)-2-[(Z)-4-chloro-3-methylbut-2-enyl]-5-[(4-methoxyphenyl)methoxy]-2-methylcyclopentyl]penta-2,4-dienal has a molecular weight of 402.96 g/mol, XLogP of 5.88, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E)-5-[(1S,2S,5R)-2-[(Z)-4-chloro-3-methylbut-2-enyl]-5-[(4-methoxyphenyl)methoxy]-2-methylcyclopentyl]penta-2,4-dienal is sourced from PubChem (CID 134924101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).