4-(2-hydroxybutyl)-5-(7-hydroxyhept-6-enyl)cyclopentane-1,3-diol

C16H30O4 — CID 70115858

IUPAC4-(2-hydroxybutyl)-5-(7-hydroxyhept-6-enyl)cyclopentane-1,3-diol
SMILESCCC(O)CC1C(O)CC(O)C1CCCCCC=CO
InChIInChI=1S/C16H30O4/c1-2-12(18)10-14-13(15(19)11-16(14)20)8-6-4-3-5-7-9-17/h7,9,12-20H,2-6,8,10-11H2,1H3
InChIKeyKNBAHBWDMQEZSN-UHFFFAOYSA-N
MW286.41 g/mol
LogP2.53
Rot. Bonds9

About 4-(2-hydroxybutyl)-5-(7-hydroxyhept-6-enyl)cyclopentane-1,3-diol

4-(2-hydroxybutyl)-5-(7-hydroxyhept-6-enyl)cyclopentane-1,3-diol (PubChem CID 70115858) has the molecular formula C16H30O4 and a molecular weight of 286.41 g/mol. Its IUPAC name is 4-(2-hydroxybutyl)-5-(7-hydroxyhept-6-enyl)cyclopentane-1,3-diol.

Molecular Properties

Compound Name4-(2-hydroxybutyl)-5-(7-hydroxyhept-6-enyl)cyclopentane-1,3-diol
PubChem CID70115858
Molecular FormulaC16H30O4
Molecular Weight286.41 g/mol
Exact Mass286.21
IUPAC Name4-(2-hydroxybutyl)-5-(7-hydroxyhept-6-enyl)cyclopentane-1,3-diol
SMILESCCC(O)CC1C(O)CC(O)C1CCCCCC=CO
InChIInChI=1S/C16H30O4/c1-2-12(18)10-14-13(15(19)11-16(14)20)8-6-4-3-5-7-9-17/h7,9,12-20H,2-6,8,10-11H2,1H3
InChIKeyKNBAHBWDMQEZSN-UHFFFAOYSA-N
XLogP2.53
TPSA80.92 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.41
LogP ≤ 52.53
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

cis-(1S,3R)-4-[(Z)-hept-2-enyl]-5-(2-hydroxybutyl)cyclopentane-1,3-diol
CID 67572759
cis-(1R,3S)-4-[(Z)-7-hydroxyhept-2-enyl]-5-[(E)-6-hydroxyoct-2-enyl]cyclopentane-1,3-diol
CID 70117456
6-[3,5-dihydroxy-2-(2-hydroxyhexyl)cyclopentyl]hexanoic acid
CID 22985834
(1R,3S,4R,5R)-4-(2,3-dihydroxypropyl)-5-[(3S)-3-hydroxyhexyl]cyclopentane-1,3-diol
CID 58700556
4-[(E)-7-hydroxyhept-2-enyl]-5-[(E)-3-hydroxyoct-6-enyl]cyclopentane-1,3-diol
CID 20670097
(E)-pentacos-1-en-1-ol
CID 135335589
(Z)-pentadec-1-en-1-ol
CID 135331786
CID 58960283
CID 58960283
(1E)-octadeca-1,11-dien-1-ol
CID 138611647
octadeca-1,13-dien-1-ol
CID 173121354
(Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3S)-3-hydroxydecyl]cyclopentyl]hept-5-enoic acid
CID 70827516
(1Z,7Z)-trideca-1,7-dien-1-ol
CID 175047617

Frequently Asked Questions

What is the IUPAC name of 4-(2-hydroxybutyl)-5-(7-hydroxyhept-6-enyl)cyclopentane-1,3-diol?
The IUPAC name of 4-(2-hydroxybutyl)-5-(7-hydroxyhept-6-enyl)cyclopentane-1,3-diol (CID 70115858) is 4-(2-hydroxybutyl)-5-(7-hydroxyhept-6-enyl)cyclopentane-1,3-diol.
What is the SMILES notation for 4-(2-hydroxybutyl)-5-(7-hydroxyhept-6-enyl)cyclopentane-1,3-diol?
The canonical SMILES for 4-(2-hydroxybutyl)-5-(7-hydroxyhept-6-enyl)cyclopentane-1,3-diol is CCC(O)CC1C(O)CC(O)C1CCCCCC=CO.
What is the InChIKey of 4-(2-hydroxybutyl)-5-(7-hydroxyhept-6-enyl)cyclopentane-1,3-diol?
The InChIKey is KNBAHBWDMQEZSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30O4/c1-2-12(18)10-14-13(15(19)11-16(14)20)8-6-4-3-5-7-9-17/h7,9,12-20H,2-6,8,10-11H2,1H3.
What are the key properties of 4-(2-hydroxybutyl)-5-(7-hydroxyhept-6-enyl)cyclopentane-1,3-diol?
4-(2-hydroxybutyl)-5-(7-hydroxyhept-6-enyl)cyclopentane-1,3-diol has a molecular weight of 286.41 g/mol, XLogP of 2.53, 9 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-hydroxybutyl)-5-(7-hydroxyhept-6-enyl)cyclopentane-1,3-diol is sourced from PubChem (CID 70115858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).