heptane;5-methyl-3-methylideneoxolan-2-one

C13H24O2 — CID 143320585

IUPACheptane;5-methyl-3-methylideneoxolan-2-one
SMILESC=C1CC(C)OC1=O.CCCCCCC
InChIInChI=1S/C7H16.C6H8O2/c1-3-5-7-6-4-2;1-4-3-5(2)8-6(4)7/h3-7H2,1-2H3;5H,1,3H2,2H3
InChIKeyZVBANSCYNLPTJT-UHFFFAOYSA-N
MW212.33 g/mol
LogP3.85
Rot. Bonds4

About heptane;5-methyl-3-methylideneoxolan-2-one

heptane;5-methyl-3-methylideneoxolan-2-one (PubChem CID 143320585) has the molecular formula C13H24O2 and a molecular weight of 212.33 g/mol. Its IUPAC name is heptane;5-methyl-3-methylideneoxolan-2-one.

Molecular Properties

Compound Nameheptane;5-methyl-3-methylideneoxolan-2-one
PubChem CID143320585
Molecular FormulaC13H24O2
Molecular Weight212.33 g/mol
Exact Mass212.18
IUPAC Nameheptane;5-methyl-3-methylideneoxolan-2-one
SMILESC=C1CC(C)OC1=O.CCCCCCC
InChIInChI=1S/C7H16.C6H8O2/c1-3-5-7-6-4-2;1-4-3-5(2)8-6(4)7/h3-7H2,1-2H3;5H,1,3H2,2H3
InChIKeyZVBANSCYNLPTJT-UHFFFAOYSA-N
XLogP3.85
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.33
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(5S)-3-methylidene-5-octyloxolan-2-one
CID 13466845
3-methylidene-5-pentyloxolan-2-one
CID 10583238
(3Z)-3-ethylidene-5-methyloxolan-2-one;nonane
CID 143453899
(3Z)-5-methyl-3-[(octylamino)methylidene]oxolan-2-one
CID 135229679
(3Z,5R)-3-decylidene-5-methyloxolan-2-one
CID 124636115
(3Z,5S)-3-hexylidene-5-methyloxolan-2-one
CID 58599698
3-(1-hydroxydecylidene)-6-methyloxane-2,4-dione
CID 71325757
4-butyl-2,5-dimethyl-2,3-dihydropyran-6-one
CID 13058489
6-methyl-2-octyl-1,3-dioxan-4-one
CID 549723
(5S)-3-methylidene-5-[3-[(2R)-4-methylidene-5-oxooxolan-2-yl]propyl]oxolan-2-one
CID 92527198
4-dodecyloxetan-2-one
CID 90110174
2-ethenylpyridine;5-methyl-3-methylideneoxolan-2-one
CID 175286813

Frequently Asked Questions

What is the IUPAC name of heptane;5-methyl-3-methylideneoxolan-2-one?
The IUPAC name of heptane;5-methyl-3-methylideneoxolan-2-one (CID 143320585) is heptane;5-methyl-3-methylideneoxolan-2-one.
What is the SMILES notation for heptane;5-methyl-3-methylideneoxolan-2-one?
The canonical SMILES for heptane;5-methyl-3-methylideneoxolan-2-one is C=C1CC(C)OC1=O.CCCCCCC.
What is the InChIKey of heptane;5-methyl-3-methylideneoxolan-2-one?
The InChIKey is ZVBANSCYNLPTJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H16.C6H8O2/c1-3-5-7-6-4-2;1-4-3-5(2)8-6(4)7/h3-7H2,1-2H3;5H,1,3H2,2H3.
What are the key properties of heptane;5-methyl-3-methylideneoxolan-2-one?
heptane;5-methyl-3-methylideneoxolan-2-one has a molecular weight of 212.33 g/mol, XLogP of 3.85, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for heptane;5-methyl-3-methylideneoxolan-2-one is sourced from PubChem (CID 143320585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).