4-(3-hydroxyoct-1-enyl)-5-(7-methoxyhept-2-enyl)cyclopentane-1,3-diol

C21H38O4 — CID 53394185

IUPAC4-(3-hydroxyoct-1-enyl)-5-(7-methoxyhept-2-enyl)cyclopentane-1,3-diol
SMILESCCCCCC(O)C=CC1C(O)CC(O)C1CC=CCCCCOC
InChIInChI=1S/C21H38O4/c1-3-4-8-11-17(22)13-14-19-18(20(23)16-21(19)24)12-9-6-5-7-10-15-25-2/h6,9,13-14,17-24H,3-5,7-8,10-12,15-16H2,1-2H3
InChIKeyVWEVSUSNDAHANL-UHFFFAOYSA-N
MW354.53 g/mol
LogP3.60
Rot. Bonds13

About 4-(3-hydroxyoct-1-enyl)-5-(7-methoxyhept-2-enyl)cyclopentane-1,3-diol

4-(3-hydroxyoct-1-enyl)-5-(7-methoxyhept-2-enyl)cyclopentane-1,3-diol (PubChem CID 53394185) has the molecular formula C21H38O4 and a molecular weight of 354.53 g/mol. Its IUPAC name is 4-(3-hydroxyoct-1-enyl)-5-(7-methoxyhept-2-enyl)cyclopentane-1,3-diol.

Molecular Properties

Compound Name4-(3-hydroxyoct-1-enyl)-5-(7-methoxyhept-2-enyl)cyclopentane-1,3-diol
PubChem CID53394185
Molecular FormulaC21H38O4
Molecular Weight354.53 g/mol
Exact Mass354.28
IUPAC Name4-(3-hydroxyoct-1-enyl)-5-(7-methoxyhept-2-enyl)cyclopentane-1,3-diol
SMILESCCCCCC(O)C=CC1C(O)CC(O)C1CC=CCCCCOC
InChIInChI=1S/C21H38O4/c1-3-4-8-11-17(22)13-14-19-18(20(23)16-21(19)24)12-9-6-5-7-10-15-25-2/h6,9,13-14,17-24H,3-5,7-8,10-12,15-16H2,1-2H3
InChIKeyVWEVSUSNDAHANL-UHFFFAOYSA-N
XLogP3.60
TPSA69.92 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.53
LogP ≤ 53.60
H-Bond Donors ≤ 53
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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Frequently Asked Questions

What is the IUPAC name of 4-(3-hydroxyoct-1-enyl)-5-(7-methoxyhept-2-enyl)cyclopentane-1,3-diol?
The IUPAC name of 4-(3-hydroxyoct-1-enyl)-5-(7-methoxyhept-2-enyl)cyclopentane-1,3-diol (CID 53394185) is 4-(3-hydroxyoct-1-enyl)-5-(7-methoxyhept-2-enyl)cyclopentane-1,3-diol.
What is the SMILES notation for 4-(3-hydroxyoct-1-enyl)-5-(7-methoxyhept-2-enyl)cyclopentane-1,3-diol?
The canonical SMILES for 4-(3-hydroxyoct-1-enyl)-5-(7-methoxyhept-2-enyl)cyclopentane-1,3-diol is CCCCCC(O)C=CC1C(O)CC(O)C1CC=CCCCCOC.
What is the InChIKey of 4-(3-hydroxyoct-1-enyl)-5-(7-methoxyhept-2-enyl)cyclopentane-1,3-diol?
The InChIKey is VWEVSUSNDAHANL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H38O4/c1-3-4-8-11-17(22)13-14-19-18(20(23)16-21(19)24)12-9-6-5-7-10-15-25-2/h6,9,13-14,17-24H,3-5,7-8,10-12,15-16H2,1-2H3.
What are the key properties of 4-(3-hydroxyoct-1-enyl)-5-(7-methoxyhept-2-enyl)cyclopentane-1,3-diol?
4-(3-hydroxyoct-1-enyl)-5-(7-methoxyhept-2-enyl)cyclopentane-1,3-diol has a molecular weight of 354.53 g/mol, XLogP of 3.60, 13 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-hydroxyoct-1-enyl)-5-(7-methoxyhept-2-enyl)cyclopentane-1,3-diol is sourced from PubChem (CID 53394185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).