5-[(3E)-2,2-dimethylhexa-3,5-dienyl]-3-methylideneoxolan-2-one

C13H18O2 — CID 10856651

IUPAC5-[(3E)-2,2-dimethylhexa-3,5-dienyl]-3-methylideneoxolan-2-one
SMILESC=C/C=C/C(C)(C)CC1CC(=C)C(=O)O1
InChIInChI=1S/C13H18O2/c1-5-6-7-13(3,4)9-11-8-10(2)12(14)15-11/h5-7,11H,1-2,8-9H2,3-4H3/b7-6+
InChIKeyHHCSRAYSWCNAQA-VOTSOKGWSA-N
MW206.28 g/mol
LogP3.02
Rot. Bonds4

About 5-[(3E)-2,2-dimethylhexa-3,5-dienyl]-3-methylideneoxolan-2-one

5-[(3E)-2,2-dimethylhexa-3,5-dienyl]-3-methylideneoxolan-2-one (PubChem CID 10856651) has the molecular formula C13H18O2 and a molecular weight of 206.28 g/mol. Its IUPAC name is 5-[(3E)-2,2-dimethylhexa-3,5-dienyl]-3-methylideneoxolan-2-one.

Molecular Properties

Compound Name5-[(3E)-2,2-dimethylhexa-3,5-dienyl]-3-methylideneoxolan-2-one
PubChem CID10856651
Molecular FormulaC13H18O2
Molecular Weight206.28 g/mol
Exact Mass206.13
IUPAC Name5-[(3E)-2,2-dimethylhexa-3,5-dienyl]-3-methylideneoxolan-2-one
SMILESC=C/C=C/C(C)(C)CC1CC(=C)C(=O)O1
InChIInChI=1S/C13H18O2/c1-5-6-7-13(3,4)9-11-8-10(2)12(14)15-11/h5-7,11H,1-2,8-9H2,3-4H3/b7-6+
InChIKeyHHCSRAYSWCNAQA-VOTSOKGWSA-N
XLogP3.02
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.28
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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(6Z,10Z)-6,10-dimethyl-3-methylidene-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-2-one
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Xanthinosin
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CID 5458201
(3aR,6E,10E,14E,15aS)-6,10,14-trimethyl-3-methylidene-3a,4,5,8,9,12,13,15a-octahydrocyclotetradeca[b]furan-2-one
CID 10040485
(4R)-3-methylidene-4-[(E)-3-methyl-4-(4-methyl-5-oxooxolan-2-yl)but-2-enyl]oxolan-2-one
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Frequently Asked Questions

What is the IUPAC name of 5-[(3E)-2,2-dimethylhexa-3,5-dienyl]-3-methylideneoxolan-2-one?
The IUPAC name of 5-[(3E)-2,2-dimethylhexa-3,5-dienyl]-3-methylideneoxolan-2-one (CID 10856651) is 5-[(3E)-2,2-dimethylhexa-3,5-dienyl]-3-methylideneoxolan-2-one.
What is the SMILES notation for 5-[(3E)-2,2-dimethylhexa-3,5-dienyl]-3-methylideneoxolan-2-one?
The canonical SMILES for 5-[(3E)-2,2-dimethylhexa-3,5-dienyl]-3-methylideneoxolan-2-one is C=C/C=C/C(C)(C)CC1CC(=C)C(=O)O1.
What is the InChIKey of 5-[(3E)-2,2-dimethylhexa-3,5-dienyl]-3-methylideneoxolan-2-one?
The InChIKey is HHCSRAYSWCNAQA-VOTSOKGWSA-N. The full InChI is InChI=1S/C13H18O2/c1-5-6-7-13(3,4)9-11-8-10(2)12(14)15-11/h5-7,11H,1-2,8-9H2,3-4H3/b7-6+.
What are the key properties of 5-[(3E)-2,2-dimethylhexa-3,5-dienyl]-3-methylideneoxolan-2-one?
5-[(3E)-2,2-dimethylhexa-3,5-dienyl]-3-methylideneoxolan-2-one has a molecular weight of 206.28 g/mol, XLogP of 3.02, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3E)-2,2-dimethylhexa-3,5-dienyl]-3-methylideneoxolan-2-one is sourced from PubChem (CID 10856651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).