(4S)-4-[(3E)-3,7-dimethyl-5-oxoocta-3,6-dienyl]-3-methylideneoxolan-2-one

C15H20O3 — CID 163106422

IUPAC(4S)-4-[(3E)-3,7-dimethyl-5-oxoocta-3,6-dienyl]-3-methylideneoxolan-2-one
SMILESC=C1C(=O)OC[C@H]1CC/C(C)=C/C(=O)C=C(C)C
InChIInChI=1S/C15H20O3/c1-10(2)7-14(16)8-11(3)5-6-13-9-18-15(17)12(13)4/h7-8,13H,4-6,9H2,1-3H3/b11-8+/t13-/m1/s1
InChIKeyWJZCVDXPEXFSPB-RUNBWSAHSA-N
MW248.32 g/mol
LogP2.98
Rot. Bonds5

About (4S)-4-[(3E)-3,7-dimethyl-5-oxoocta-3,6-dienyl]-3-methylideneoxolan-2-one

(4S)-4-[(3E)-3,7-dimethyl-5-oxoocta-3,6-dienyl]-3-methylideneoxolan-2-one (PubChem CID 163106422) has the molecular formula C15H20O3 and a molecular weight of 248.32 g/mol. Its IUPAC name is (4S)-4-[(3E)-3,7-dimethyl-5-oxoocta-3,6-dienyl]-3-methylideneoxolan-2-one.

Molecular Properties

Compound Name(4S)-4-[(3E)-3,7-dimethyl-5-oxoocta-3,6-dienyl]-3-methylideneoxolan-2-one
PubChem CID163106422
Molecular FormulaC15H20O3
Molecular Weight248.32 g/mol
Exact Mass248.14
IUPAC Name(4S)-4-[(3E)-3,7-dimethyl-5-oxoocta-3,6-dienyl]-3-methylideneoxolan-2-one
SMILESC=C1C(=O)OC[C@H]1CC/C(C)=C/C(=O)C=C(C)C
InChIInChI=1S/C15H20O3/c1-10(2)7-14(16)8-11(3)5-6-13-9-18-15(17)12(13)4/h7-8,13H,4-6,9H2,1-3H3/b11-8+/t13-/m1/s1
InChIKeyWJZCVDXPEXFSPB-RUNBWSAHSA-N
XLogP2.98
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.32
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4S)-4-[(3E)-3,7-dimethyl-5-oxoocta-3,6-dienyl]-3-methylideneoxolan-2-one?
The IUPAC name of (4S)-4-[(3E)-3,7-dimethyl-5-oxoocta-3,6-dienyl]-3-methylideneoxolan-2-one (CID 163106422) is (4S)-4-[(3E)-3,7-dimethyl-5-oxoocta-3,6-dienyl]-3-methylideneoxolan-2-one.
What is the SMILES notation for (4S)-4-[(3E)-3,7-dimethyl-5-oxoocta-3,6-dienyl]-3-methylideneoxolan-2-one?
The canonical SMILES for (4S)-4-[(3E)-3,7-dimethyl-5-oxoocta-3,6-dienyl]-3-methylideneoxolan-2-one is C=C1C(=O)OC[C@H]1CC/C(C)=C/C(=O)C=C(C)C.
What is the InChIKey of (4S)-4-[(3E)-3,7-dimethyl-5-oxoocta-3,6-dienyl]-3-methylideneoxolan-2-one?
The InChIKey is WJZCVDXPEXFSPB-RUNBWSAHSA-N. The full InChI is InChI=1S/C15H20O3/c1-10(2)7-14(16)8-11(3)5-6-13-9-18-15(17)12(13)4/h7-8,13H,4-6,9H2,1-3H3/b11-8+/t13-/m1/s1.
What are the key properties of (4S)-4-[(3E)-3,7-dimethyl-5-oxoocta-3,6-dienyl]-3-methylideneoxolan-2-one?
(4S)-4-[(3E)-3,7-dimethyl-5-oxoocta-3,6-dienyl]-3-methylideneoxolan-2-one has a molecular weight of 248.32 g/mol, XLogP of 2.98, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[(3E)-3,7-dimethyl-5-oxoocta-3,6-dienyl]-3-methylideneoxolan-2-one is sourced from PubChem (CID 163106422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).