trans-(1S,3S)-5-propylidenecyclohexane-1,3-diol

C9H16O2 — CID 88974949

IUPACtrans-(1S,3S)-5-propylidenecyclohexane-1,3-diol
SMILESCCC=C1C[C@H](O)C[C@@H](O)C1
InChIInChI=1S/C9H16O2/c1-2-3-7-4-8(10)6-9(11)5-7/h3,8-11H,2,4-6H2,1H3/t8-,9-/m0/s1
InChIKeyKZLULGUZQWZRPD-IUCAKERBSA-N
MW156.22 g/mol
LogP1.23
Rot. Bonds1

About trans-(1S,3S)-5-propylidenecyclohexane-1,3-diol

trans-(1S,3S)-5-propylidenecyclohexane-1,3-diol (PubChem CID 88974949) has the molecular formula C9H16O2 and a molecular weight of 156.22 g/mol. Its IUPAC name is trans-(1S,3S)-5-propylidenecyclohexane-1,3-diol.

Molecular Properties

Compound Nametrans-(1S,3S)-5-propylidenecyclohexane-1,3-diol
PubChem CID88974949
Molecular FormulaC9H16O2
Molecular Weight156.22 g/mol
Exact Mass156.12
IUPAC Nametrans-(1S,3S)-5-propylidenecyclohexane-1,3-diol
SMILESCCC=C1C[C@H](O)C[C@@H](O)C1
InChIInChI=1S/C9H16O2/c1-2-3-7-4-8(10)6-9(11)5-7/h3,8-11H,2,4-6H2,1H3/t8-,9-/m0/s1
InChIKeyKZLULGUZQWZRPD-IUCAKERBSA-N
XLogP1.23
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.22
LogP ≤ 51.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of trans-(1S,3S)-5-propylidenecyclohexane-1,3-diol?
The IUPAC name of trans-(1S,3S)-5-propylidenecyclohexane-1,3-diol (CID 88974949) is trans-(1S,3S)-5-propylidenecyclohexane-1,3-diol.
What is the SMILES notation for trans-(1S,3S)-5-propylidenecyclohexane-1,3-diol?
The canonical SMILES for trans-(1S,3S)-5-propylidenecyclohexane-1,3-diol is CCC=C1C[C@H](O)C[C@@H](O)C1.
What is the InChIKey of trans-(1S,3S)-5-propylidenecyclohexane-1,3-diol?
The InChIKey is KZLULGUZQWZRPD-IUCAKERBSA-N. The full InChI is InChI=1S/C9H16O2/c1-2-3-7-4-8(10)6-9(11)5-7/h3,8-11H,2,4-6H2,1H3/t8-,9-/m0/s1.
What are the key properties of trans-(1S,3S)-5-propylidenecyclohexane-1,3-diol?
trans-(1S,3S)-5-propylidenecyclohexane-1,3-diol has a molecular weight of 156.22 g/mol, XLogP of 1.23, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,3S)-5-propylidenecyclohexane-1,3-diol is sourced from PubChem (CID 88974949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).