5-(3-hydroxyoct-1-enylidene)-1,4,4-trimethylcyclopentane-1,3-diol

C16H28O3 — CID 15713912

IUPAC5-(3-hydroxyoct-1-enylidene)-1,4,4-trimethylcyclopentane-1,3-diol
SMILESCCCCCC(O)C=C=C1C(C)(O)CC(O)C1(C)C
InChIInChI=1S/C16H28O3/c1-5-6-7-8-12(17)9-10-13-15(2,3)14(18)11-16(13,4)19/h9,12,14,17-19H,5-8,11H2,1-4H3
InChIKeyMWSVADSWNXUSNF-UHFFFAOYSA-N
MW268.40 g/mol
LogP2.55
Rot. Bonds5

About 5-(3-hydroxyoct-1-enylidene)-1,4,4-trimethylcyclopentane-1,3-diol

5-(3-hydroxyoct-1-enylidene)-1,4,4-trimethylcyclopentane-1,3-diol (PubChem CID 15713912) has the molecular formula C16H28O3 and a molecular weight of 268.40 g/mol. Its IUPAC name is 5-(3-hydroxyoct-1-enylidene)-1,4,4-trimethylcyclopentane-1,3-diol.

Molecular Properties

Compound Name5-(3-hydroxyoct-1-enylidene)-1,4,4-trimethylcyclopentane-1,3-diol
PubChem CID15713912
Molecular FormulaC16H28O3
Molecular Weight268.40 g/mol
Exact Mass268.20
IUPAC Name5-(3-hydroxyoct-1-enylidene)-1,4,4-trimethylcyclopentane-1,3-diol
SMILESCCCCCC(O)C=C=C1C(C)(O)CC(O)C1(C)C
InChIInChI=1S/C16H28O3/c1-5-6-7-8-12(17)9-10-13-15(2,3)14(18)11-16(13,4)19/h9,12,14,17-19H,5-8,11H2,1-4H3
InChIKeyMWSVADSWNXUSNF-UHFFFAOYSA-N
XLogP2.55
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.40
LogP ≤ 52.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(3-hydroxyoct-1-enylidene)-1,4,4-trimethylcyclopentane-1,3-diol?
The IUPAC name of 5-(3-hydroxyoct-1-enylidene)-1,4,4-trimethylcyclopentane-1,3-diol (CID 15713912) is 5-(3-hydroxyoct-1-enylidene)-1,4,4-trimethylcyclopentane-1,3-diol.
What is the SMILES notation for 5-(3-hydroxyoct-1-enylidene)-1,4,4-trimethylcyclopentane-1,3-diol?
The canonical SMILES for 5-(3-hydroxyoct-1-enylidene)-1,4,4-trimethylcyclopentane-1,3-diol is CCCCCC(O)C=C=C1C(C)(O)CC(O)C1(C)C.
What is the InChIKey of 5-(3-hydroxyoct-1-enylidene)-1,4,4-trimethylcyclopentane-1,3-diol?
The InChIKey is MWSVADSWNXUSNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28O3/c1-5-6-7-8-12(17)9-10-13-15(2,3)14(18)11-16(13,4)19/h9,12,14,17-19H,5-8,11H2,1-4H3.
What are the key properties of 5-(3-hydroxyoct-1-enylidene)-1,4,4-trimethylcyclopentane-1,3-diol?
5-(3-hydroxyoct-1-enylidene)-1,4,4-trimethylcyclopentane-1,3-diol has a molecular weight of 268.40 g/mol, XLogP of 2.55, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-hydroxyoct-1-enylidene)-1,4,4-trimethylcyclopentane-1,3-diol is sourced from PubChem (CID 15713912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).