(3R,4E)-4-heptylidene-2,2-dimethyloxolan-3-ol

C13H24O2 — CID 101404098

IUPAC(3R,4E)-4-heptylidene-2,2-dimethyloxolan-3-ol
SMILESCCCCCC/C=C1\COC(C)(C)[C@@H]1O
InChIInChI=1S/C13H24O2/c1-4-5-6-7-8-9-11-10-15-13(2,3)12(11)14/h9,12,14H,4-8,10H2,1-3H3/b11-9+/t12-/m1/s1
InChIKeyMQHOPDPZARLMCM-LMMOQWNQSA-N
MW212.33 g/mol
LogP3.05
Rot. Bonds5

About (3R,4E)-4-heptylidene-2,2-dimethyloxolan-3-ol

(3R,4E)-4-heptylidene-2,2-dimethyloxolan-3-ol (PubChem CID 101404098) has the molecular formula C13H24O2 and a molecular weight of 212.33 g/mol. Its IUPAC name is (3R,4E)-4-heptylidene-2,2-dimethyloxolan-3-ol.

Molecular Properties

Compound Name(3R,4E)-4-heptylidene-2,2-dimethyloxolan-3-ol
PubChem CID101404098
Molecular FormulaC13H24O2
Molecular Weight212.33 g/mol
Exact Mass212.18
IUPAC Name(3R,4E)-4-heptylidene-2,2-dimethyloxolan-3-ol
SMILESCCCCCC/C=C1\COC(C)(C)[C@@H]1O
InChIInChI=1S/C13H24O2/c1-4-5-6-7-8-9-11-10-15-13(2,3)12(11)14/h9,12,14H,4-8,10H2,1-3H3/b11-9+/t12-/m1/s1
InChIKeyMQHOPDPZARLMCM-LMMOQWNQSA-N
XLogP3.05
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.33
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 (3R,4E)-4-heptylidene-2,2-dimethyloxolan-3-ol?
The IUPAC name of (3R,4E)-4-heptylidene-2,2-dimethyloxolan-3-ol (CID 101404098) is (3R,4E)-4-heptylidene-2,2-dimethyloxolan-3-ol.
What is the SMILES notation for (3R,4E)-4-heptylidene-2,2-dimethyloxolan-3-ol?
The canonical SMILES for (3R,4E)-4-heptylidene-2,2-dimethyloxolan-3-ol is CCCCCC/C=C1\COC(C)(C)[C@@H]1O.
What is the InChIKey of (3R,4E)-4-heptylidene-2,2-dimethyloxolan-3-ol?
The InChIKey is MQHOPDPZARLMCM-LMMOQWNQSA-N. The full InChI is InChI=1S/C13H24O2/c1-4-5-6-7-8-9-11-10-15-13(2,3)12(11)14/h9,12,14H,4-8,10H2,1-3H3/b11-9+/t12-/m1/s1.
What are the key properties of (3R,4E)-4-heptylidene-2,2-dimethyloxolan-3-ol?
(3R,4E)-4-heptylidene-2,2-dimethyloxolan-3-ol has a molecular weight of 212.33 g/mol, XLogP of 3.05, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4E)-4-heptylidene-2,2-dimethyloxolan-3-ol is sourced from PubChem (CID 101404098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).