cis-(1S,3R)-4-[(Z)-hept-2-enyl]-5-(2-hydroxybutyl)cyclopentane-1,3-diol

C16H30O3 — CID 67572759

IUPACcis-(1S,3R)-4-[(Z)-hept-2-enyl]-5-(2-hydroxybutyl)cyclopentane-1,3-diol
SMILESCCCC/C=C\CC1C(CC(O)CC)[C@@H](O)C[C@H]1O
InChIInChI=1S/C16H30O3/c1-3-5-6-7-8-9-13-14(10-12(17)4-2)16(19)11-15(13)18/h7-8,12-19H,3-6,9-11H2,1-2H3/b8-7-/t12?,13?,14?,15-,16+/m1/s1
InChIKeyBWZOLEPADPHXCY-PSTXBNFCSA-N
MW270.41 g/mol
LogP2.64
Rot. Bonds8

About cis-(1S,3R)-4-[(Z)-hept-2-enyl]-5-(2-hydroxybutyl)cyclopentane-1,3-diol

cis-(1S,3R)-4-[(Z)-hept-2-enyl]-5-(2-hydroxybutyl)cyclopentane-1,3-diol (PubChem CID 67572759) has the molecular formula C16H30O3 and a molecular weight of 270.41 g/mol. Its IUPAC name is cis-(1S,3R)-4-[(Z)-hept-2-enyl]-5-(2-hydroxybutyl)cyclopentane-1,3-diol.

Molecular Properties

Compound Namecis-(1S,3R)-4-[(Z)-hept-2-enyl]-5-(2-hydroxybutyl)cyclopentane-1,3-diol
PubChem CID67572759
Molecular FormulaC16H30O3
Molecular Weight270.41 g/mol
Exact Mass270.22
IUPAC Namecis-(1S,3R)-4-[(Z)-hept-2-enyl]-5-(2-hydroxybutyl)cyclopentane-1,3-diol
SMILESCCCC/C=C\CC1C(CC(O)CC)[C@@H](O)C[C@H]1O
InChIInChI=1S/C16H30O3/c1-3-5-6-7-8-9-13-14(10-12(17)4-2)16(19)11-15(13)18/h7-8,12-19H,3-6,9-11H2,1-2H3/b8-7-/t12?,13?,14?,15-,16+/m1/s1
InChIKeyBWZOLEPADPHXCY-PSTXBNFCSA-N
XLogP2.64
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.41
LogP ≤ 52.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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

cis-(1R,3S)-4-[(Z)-7-hydroxyhept-2-enyl]-5-[(E)-6-hydroxyoct-2-enyl]cyclopentane-1,3-diol
CID 70117456
CID 58960283
CID 58960283
4-(2-hydroxybutyl)-5-(7-hydroxyhept-6-enyl)cyclopentane-1,3-diol
CID 70115858
CID 89201023
CID 89201023
4-[(Z)-hept-2-enyl]-5-(3-hydroxy-5-phenylpentyl)cyclopentane-1,3-diol
CID 91525648
(3S)-3-(4-fluoro-3-hydroxyoctyl)-2-[(Z)-hept-2-enyl]-4-methylcyclopentan-1-ol
CID 59963488
(Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3S)-3-hydroxydecyl]cyclopentyl]hept-5-enoic acid
CID 70827516
propan-2-yl (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E)-oct-3-enyl]cyclopentyl]hept-5-enoate
CID 67721476
CID 21049102
CID 21049102
(E)-dec-5-en-3-ol
CID 21493231
(1R,3S,4R,5R)-4-(7,8-dihydroxyoct-2-enyl)-5-[(3S)-3-hydroxyoct-1-enyl]cyclopentane-1,3-diol
CID 70213423
4-[(E)-3-methylhex-1-enyl]-5-[(E)-oct-2-enyl]cyclopentane-1,3-diol
CID 20612560

Frequently Asked Questions

What is the IUPAC name of cis-(1S,3R)-4-[(Z)-hept-2-enyl]-5-(2-hydroxybutyl)cyclopentane-1,3-diol?
The IUPAC name of cis-(1S,3R)-4-[(Z)-hept-2-enyl]-5-(2-hydroxybutyl)cyclopentane-1,3-diol (CID 67572759) is cis-(1S,3R)-4-[(Z)-hept-2-enyl]-5-(2-hydroxybutyl)cyclopentane-1,3-diol.
What is the SMILES notation for cis-(1S,3R)-4-[(Z)-hept-2-enyl]-5-(2-hydroxybutyl)cyclopentane-1,3-diol?
The canonical SMILES for cis-(1S,3R)-4-[(Z)-hept-2-enyl]-5-(2-hydroxybutyl)cyclopentane-1,3-diol is CCCC/C=C\CC1C(CC(O)CC)[C@@H](O)C[C@H]1O.
What is the InChIKey of cis-(1S,3R)-4-[(Z)-hept-2-enyl]-5-(2-hydroxybutyl)cyclopentane-1,3-diol?
The InChIKey is BWZOLEPADPHXCY-PSTXBNFCSA-N. The full InChI is InChI=1S/C16H30O3/c1-3-5-6-7-8-9-13-14(10-12(17)4-2)16(19)11-15(13)18/h7-8,12-19H,3-6,9-11H2,1-2H3/b8-7-/t12?,13?,14?,15-,16+/m1/s1.
What are the key properties of cis-(1S,3R)-4-[(Z)-hept-2-enyl]-5-(2-hydroxybutyl)cyclopentane-1,3-diol?
cis-(1S,3R)-4-[(Z)-hept-2-enyl]-5-(2-hydroxybutyl)cyclopentane-1,3-diol has a molecular weight of 270.41 g/mol, XLogP of 2.64, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,3R)-4-[(Z)-hept-2-enyl]-5-(2-hydroxybutyl)cyclopentane-1,3-diol is sourced from PubChem (CID 67572759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).