3-hexylideneoxolane-2,5-dione

C10H14O3 — CID 153403975

IUPAC3-hexylideneoxolane-2,5-dione
SMILESCCCCCC=C1CC(=O)OC1=O
InChIInChI=1S/C10H14O3/c1-2-3-4-5-6-8-7-9(11)13-10(8)12/h6H,2-5,7H2,1H3
InChIKeyYPHGWYJQBQOWAQ-UHFFFAOYSA-N
MW182.22 g/mol
LogP1.97
Rot. Bonds4

About 3-hexylideneoxolane-2,5-dione

3-hexylideneoxolane-2,5-dione (PubChem CID 153403975) has the molecular formula C10H14O3 and a molecular weight of 182.22 g/mol. Its IUPAC name is 3-hexylideneoxolane-2,5-dione.

Molecular Properties

Compound Name3-hexylideneoxolane-2,5-dione
PubChem CID153403975
Molecular FormulaC10H14O3
Molecular Weight182.22 g/mol
Exact Mass182.09
IUPAC Name3-hexylideneoxolane-2,5-dione
SMILESCCCCCC=C1CC(=O)OC1=O
InChIInChI=1S/C10H14O3/c1-2-3-4-5-6-8-7-9(11)13-10(8)12/h6H,2-5,7H2,1H3
InChIKeyYPHGWYJQBQOWAQ-UHFFFAOYSA-N
XLogP1.97
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.22
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-octylideneoxolane-2,5-dione
CID 90776314
(3Z)-3-octylidene-4H-chromen-2-one
CID 101133440
(3Z)-3-decylideneoxolan-2-one
CID 13315995
(3Z,5S)-3-hexylidene-5-methyloxolan-2-one
CID 58599698
(3Z,5R)-3-decylidene-5-methyloxolan-2-one
CID 124636115
(3Z)-8-methoxy-3-nonylidene-4H-chromen-2-one
CID 101133445
3-heptylidenepyrrolidine-2,5-dione
CID 141176728
(3Z)-3-hexylidene-5,5-bis(hydroxymethyl)oxolan-2-one
CID 10537322
3-heptylidene-5-methylfuran-2-one
CID 66763468
(2E)-2-octylidenecyclohexan-1-one
CID 6441359
(2Z)-2-octylidenecyclopentan-1-one
CID 87161532
(2Z)-2-heptylidenecyclopentan-1-one
CID 56924121

Frequently Asked Questions

What is the IUPAC name of 3-hexylideneoxolane-2,5-dione?
The IUPAC name of 3-hexylideneoxolane-2,5-dione (CID 153403975) is 3-hexylideneoxolane-2,5-dione.
What is the SMILES notation for 3-hexylideneoxolane-2,5-dione?
The canonical SMILES for 3-hexylideneoxolane-2,5-dione is CCCCCC=C1CC(=O)OC1=O.
What is the InChIKey of 3-hexylideneoxolane-2,5-dione?
The InChIKey is YPHGWYJQBQOWAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O3/c1-2-3-4-5-6-8-7-9(11)13-10(8)12/h6H,2-5,7H2,1H3.
What are the key properties of 3-hexylideneoxolane-2,5-dione?
3-hexylideneoxolane-2,5-dione has a molecular weight of 182.22 g/mol, XLogP of 1.97, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hexylideneoxolane-2,5-dione is sourced from PubChem (CID 153403975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).