(1S,2E)-1-[(2R)-3,3-dimethyloxiran-2-yl]-3-methylpenta-2,4-dien-1-ol

C10H16O2 — CID 162871132

IUPAC(1S,2E)-1-[(2R)-3,3-dimethyloxiran-2-yl]-3-methylpenta-2,4-dien-1-ol
SMILESC=C/C(C)=C/[C@H](O)[C@H]1OC1(C)C
InChIInChI=1S/C10H16O2/c1-5-7(2)6-8(11)9-10(3,4)12-9/h5-6,8-9,11H,1H2,2-4H3/b7-6+/t8-,9+/m0/s1
InChIKeyCBSSJRUNXRLTBZ-PUCWJLDJSA-N
MW168.24 g/mol
LogP1.66
Rot. Bonds3

About (1S,2E)-1-[(2R)-3,3-dimethyloxiran-2-yl]-3-methylpenta-2,4-dien-1-ol

(1S,2E)-1-[(2R)-3,3-dimethyloxiran-2-yl]-3-methylpenta-2,4-dien-1-ol (PubChem CID 162871132) has the molecular formula C10H16O2 and a molecular weight of 168.24 g/mol. Its IUPAC name is (1S,2E)-1-[(2R)-3,3-dimethyloxiran-2-yl]-3-methylpenta-2,4-dien-1-ol.

Molecular Properties

Compound Name(1S,2E)-1-[(2R)-3,3-dimethyloxiran-2-yl]-3-methylpenta-2,4-dien-1-ol
PubChem CID162871132
Molecular FormulaC10H16O2
Molecular Weight168.24 g/mol
Exact Mass168.12
IUPAC Name(1S,2E)-1-[(2R)-3,3-dimethyloxiran-2-yl]-3-methylpenta-2,4-dien-1-ol
SMILESC=C/C(C)=C/[C@H](O)[C@H]1OC1(C)C
InChIInChI=1S/C10H16O2/c1-5-7(2)6-8(11)9-10(3,4)12-9/h5-6,8-9,11H,1H2,2-4H3/b7-6+/t8-,9+/m0/s1
InChIKeyCBSSJRUNXRLTBZ-PUCWJLDJSA-N
XLogP1.66
TPSA32.76 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.24
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1S,2E)-1-[(2R)-3,3-dimethyloxiran-2-yl]-3-methylpenta-2,4-dien-1-ol?
The IUPAC name of (1S,2E)-1-[(2R)-3,3-dimethyloxiran-2-yl]-3-methylpenta-2,4-dien-1-ol (CID 162871132) is (1S,2E)-1-[(2R)-3,3-dimethyloxiran-2-yl]-3-methylpenta-2,4-dien-1-ol.
What is the SMILES notation for (1S,2E)-1-[(2R)-3,3-dimethyloxiran-2-yl]-3-methylpenta-2,4-dien-1-ol?
The canonical SMILES for (1S,2E)-1-[(2R)-3,3-dimethyloxiran-2-yl]-3-methylpenta-2,4-dien-1-ol is C=C/C(C)=C/[C@H](O)[C@H]1OC1(C)C.
What is the InChIKey of (1S,2E)-1-[(2R)-3,3-dimethyloxiran-2-yl]-3-methylpenta-2,4-dien-1-ol?
The InChIKey is CBSSJRUNXRLTBZ-PUCWJLDJSA-N. The full InChI is InChI=1S/C10H16O2/c1-5-7(2)6-8(11)9-10(3,4)12-9/h5-6,8-9,11H,1H2,2-4H3/b7-6+/t8-,9+/m0/s1.
What are the key properties of (1S,2E)-1-[(2R)-3,3-dimethyloxiran-2-yl]-3-methylpenta-2,4-dien-1-ol?
(1S,2E)-1-[(2R)-3,3-dimethyloxiran-2-yl]-3-methylpenta-2,4-dien-1-ol has a molecular weight of 168.24 g/mol, XLogP of 1.66, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2E)-1-[(2R)-3,3-dimethyloxiran-2-yl]-3-methylpenta-2,4-dien-1-ol is sourced from PubChem (CID 162871132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).