3-[(E)-2-[2-[(3-chlorophenoxy)methyl]-1,3-dioxolan-2-yl]ethenyl]-2-[(E)-hept-2-enyl]-4-methylcyclopentan-1-ol

C25H35ClO4 — CID 22951516

IUPAC3-[(E)-2-[2-[(3-chlorophenoxy)methyl]-1,3-dioxolan-2-yl]ethenyl]-2-[(E)-hept-2-enyl]-4-methylcyclopentan-1-ol
SMILESCCCC/C=C/CC1C(O)CC(C)C1/C=C/C1(COc2cccc(Cl)c2)OCCO1
InChIInChI=1S/C25H35ClO4/c1-3-4-5-6-7-11-23-22(19(2)16-24(23)27)12-13-25(29-14-15-30-25)18-28-21-10-8-9-20(26)17-21/h6-10,12-13,17,19,22-24,27H,3-5,11,14-16,18H2,1-2H3/b7-6+,13-12+
InChIKeyFYJQPFXNUUCEME-GYIPPJPDSA-N
MW435.00 g/mol
LogP5.79
Rot. Bonds10

About 3-[(E)-2-[2-[(3-chlorophenoxy)methyl]-1,3-dioxolan-2-yl]ethenyl]-2-[(E)-hept-2-enyl]-4-methylcyclopentan-1-ol

3-[(E)-2-[2-[(3-chlorophenoxy)methyl]-1,3-dioxolan-2-yl]ethenyl]-2-[(E)-hept-2-enyl]-4-methylcyclopentan-1-ol (PubChem CID 22951516) has the molecular formula C25H35ClO4 and a molecular weight of 435.00 g/mol. Its IUPAC name is 3-[(E)-2-[2-[(3-chlorophenoxy)methyl]-1,3-dioxolan-2-yl]ethenyl]-2-[(E)-hept-2-enyl]-4-methylcyclopentan-1-ol.

Molecular Properties

Compound Name3-[(E)-2-[2-[(3-chlorophenoxy)methyl]-1,3-dioxolan-2-yl]ethenyl]-2-[(E)-hept-2-enyl]-4-methylcyclopentan-1-ol
PubChem CID22951516
Molecular FormulaC25H35ClO4
Molecular Weight435.00 g/mol
Exact Mass434.22
IUPAC Name3-[(E)-2-[2-[(3-chlorophenoxy)methyl]-1,3-dioxolan-2-yl]ethenyl]-2-[(E)-hept-2-enyl]-4-methylcyclopentan-1-ol
SMILESCCCC/C=C/CC1C(O)CC(C)C1/C=C/C1(COc2cccc(Cl)c2)OCCO1
InChIInChI=1S/C25H35ClO4/c1-3-4-5-6-7-11-23-22(19(2)16-24(23)27)12-13-25(29-14-15-30-25)18-28-21-10-8-9-20(26)17-21/h6-10,12-13,17,19,22-24,27H,3-5,11,14-16,18H2,1-2H3/b7-6+,13-12+
InChIKeyFYJQPFXNUUCEME-GYIPPJPDSA-N
XLogP5.79
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.00
LogP ≤ 55.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

(1S,2R,3R,4S)-3-[(E)-2-[2-[(3-chlorophenoxy)methyl]-1,3-dioxolan-2-yl]ethenyl]-4-fluoro-2-[(Z)-hept-2-enyl]cyclopentan-1-ol
CID 59878882
3-[(E)-2-[2-[(3-chlorophenoxy)methyl]-1,3-dioxolan-2-yl]ethenyl]-4-fluoro-2-[(E)-hept-2-enyl]cyclopentan-1-ol
CID 22951517
(E)-7-[(1S,2R,3R,5S)-2-[(E)-2-[2-[(3-chlorophenoxy)methyl]-1,3-dioxolan-2-yl]ethenyl]-3,5-dihydroxycyclopentyl]hept-5-enoic acid
CID 166639185
(E)-7-[(2R)-3,5-dihydroxy-2-[(E)-2-[2-(phenoxymethyl)-1,3-dioxolan-2-yl]ethenyl]cyclopentyl]hept-5-enoic acid
CID 66509098
(Z)-7-[(1R,2R,5R)-3,5-dihydroxy-2-[(E)-2-[2-(phenoxymethyl)-1,3-dioxolan-2-yl]ethenyl]cyclopentyl]hept-5-enoic acid
CID 70619350
4-[4-(3-chlorophenoxy)-3-hydroxybut-1-enyl]-5-(7-hydroxy-7-methoxyhept-2-enyl)cyclopentane-1,3-diol
CID 123827061
methyl (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E)-2-[2-[[4-(trifluoromethyl)phenoxy]methyl]-1,3-dioxolan-2-yl]ethenyl]cyclopentyl]hept-5-enoate
CID 24838619
trans-(4R,5R)-4-[4-(3-chlorophenoxy)-3-hydroxybut-1-enyl]-5-(7-hydroxyhept-2-enyl)cyclopentane-1,3-diol
CID 91440427
propan-2-yl (Z)-7-[(1R,2R,3R,5S)-2-[(E,3R)-4-(3-chlorophenoxy)-3-hydroxybut-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoate
CID 59938277
(3aR,4R)-4-[(E)-2-[2-[(3-chlorophenoxy)methyl]-1,3-dioxolan-2-yl]ethenyl]-5-phosphanyloxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 59878869
(3aR,4R)-4-[2-[2-[(3-chlorophenoxy)methyl]-1,3-dioxolan-2-yl]ethenyl]-5-phosphanyloxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 91214292
(Z)-7-[(1R,2R,3R,5S)-5-hydroxy-2-[(E)-2-[2-(naphthalen-2-yloxymethyl)-1,3-dioxolan-2-yl]ethenyl]-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoic acid
CID 70619477

Frequently Asked Questions

What is the IUPAC name of 3-[(E)-2-[2-[(3-chlorophenoxy)methyl]-1,3-dioxolan-2-yl]ethenyl]-2-[(E)-hept-2-enyl]-4-methylcyclopentan-1-ol?
The IUPAC name of 3-[(E)-2-[2-[(3-chlorophenoxy)methyl]-1,3-dioxolan-2-yl]ethenyl]-2-[(E)-hept-2-enyl]-4-methylcyclopentan-1-ol (CID 22951516) is 3-[(E)-2-[2-[(3-chlorophenoxy)methyl]-1,3-dioxolan-2-yl]ethenyl]-2-[(E)-hept-2-enyl]-4-methylcyclopentan-1-ol.
What is the SMILES notation for 3-[(E)-2-[2-[(3-chlorophenoxy)methyl]-1,3-dioxolan-2-yl]ethenyl]-2-[(E)-hept-2-enyl]-4-methylcyclopentan-1-ol?
The canonical SMILES for 3-[(E)-2-[2-[(3-chlorophenoxy)methyl]-1,3-dioxolan-2-yl]ethenyl]-2-[(E)-hept-2-enyl]-4-methylcyclopentan-1-ol is CCCC/C=C/CC1C(O)CC(C)C1/C=C/C1(COc2cccc(Cl)c2)OCCO1.
What is the InChIKey of 3-[(E)-2-[2-[(3-chlorophenoxy)methyl]-1,3-dioxolan-2-yl]ethenyl]-2-[(E)-hept-2-enyl]-4-methylcyclopentan-1-ol?
The InChIKey is FYJQPFXNUUCEME-GYIPPJPDSA-N. The full InChI is InChI=1S/C25H35ClO4/c1-3-4-5-6-7-11-23-22(19(2)16-24(23)27)12-13-25(29-14-15-30-25)18-28-21-10-8-9-20(26)17-21/h6-10,12-13,17,19,22-24,27H,3-5,11,14-16,18H2,1-2H3/b7-6+,13-12+.
What are the key properties of 3-[(E)-2-[2-[(3-chlorophenoxy)methyl]-1,3-dioxolan-2-yl]ethenyl]-2-[(E)-hept-2-enyl]-4-methylcyclopentan-1-ol?
3-[(E)-2-[2-[(3-chlorophenoxy)methyl]-1,3-dioxolan-2-yl]ethenyl]-2-[(E)-hept-2-enyl]-4-methylcyclopentan-1-ol has a molecular weight of 435.00 g/mol, XLogP of 5.79, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-2-[2-[(3-chlorophenoxy)methyl]-1,3-dioxolan-2-yl]ethenyl]-2-[(E)-hept-2-enyl]-4-methylcyclopentan-1-ol is sourced from PubChem (CID 22951516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).