3-(cyclohepta-1,3-dien-1-ylmethyl)-7-methyl-1,4-dioxepane-2,5-dione;ethane

C16H24O4 — CID 143398928

IUPAC3-(cyclohepta-1,3-dien-1-ylmethyl)-7-methyl-1,4-dioxepane-2,5-dione;ethane
SMILESCC.CC1CC(=O)OC(CC2=CC=CCCC2)C(=O)O1
InChIInChI=1S/C14H18O4.C2H6/c1-10-8-13(15)18-12(14(16)17-10)9-11-6-4-2-3-5-7-11;1-2/h2,4,6,10,12H,3,5,7-9H2,1H3;1-2H3
InChIKeySHGVTMBTIHYKNS-UHFFFAOYSA-N
MW280.36 g/mol
LogP3.32
Rot. Bonds2

About 3-(cyclohepta-1,3-dien-1-ylmethyl)-7-methyl-1,4-dioxepane-2,5-dione;ethane

3-(cyclohepta-1,3-dien-1-ylmethyl)-7-methyl-1,4-dioxepane-2,5-dione;ethane (PubChem CID 143398928) has the molecular formula C16H24O4 and a molecular weight of 280.36 g/mol. Its IUPAC name is 3-(cyclohepta-1,3-dien-1-ylmethyl)-7-methyl-1,4-dioxepane-2,5-dione;ethane.

Molecular Properties

Compound Name3-(cyclohepta-1,3-dien-1-ylmethyl)-7-methyl-1,4-dioxepane-2,5-dione;ethane
PubChem CID143398928
Molecular FormulaC16H24O4
Molecular Weight280.36 g/mol
Exact Mass280.17
IUPAC Name3-(cyclohepta-1,3-dien-1-ylmethyl)-7-methyl-1,4-dioxepane-2,5-dione;ethane
SMILESCC.CC1CC(=O)OC(CC2=CC=CCCC2)C(=O)O1
InChIInChI=1S/C14H18O4.C2H6/c1-10-8-13(15)18-12(14(16)17-10)9-11-6-4-2-3-5-7-11;1-2/h2,4,6,10,12H,3,5,7-9H2,1H3;1-2H3
InChIKeySHGVTMBTIHYKNS-UHFFFAOYSA-N
XLogP3.32
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.36
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 3-(cyclohepta-1,3-dien-1-ylmethyl)-7-methyl-1,4-dioxepane-2,5-dione;ethane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-methyl-7-[(2E,4Z)-2-methylhexa-2,4-dienyl]-1,4-dioxepane-2,5-dione
CID 135159879
Ethane;methyl 2-(cyclohepta-1,3,5-trien-1-ylmethyl)-1,4-dioxaspiro[4.4]nonane-3-carboxylate
CID 144861857
(1-ethoxy-1-oxo-3-tetradecanoyloxypropan-2-yl) (9Z,12Z)-octadeca-9,12-dienoate
CID 169297051
(1-ethoxy-3-hexadecanoyloxy-1-oxopropan-2-yl) (9Z,12Z)-octadeca-9,12-dienoate
CID 169297055
(3-ethoxy-3-oxo-2-tetradecanoyloxypropyl) (9Z,12Z)-octadeca-9,12-dienoate
CID 169297061
Ethyl 3-pentadeca-6,8,10-trienyloxirane-2-carboxylate
CID 174851869
3-(Cyclohepta-1,3-dien-1-ylmethyl)-7-methyl-1,4-dioxepane-2,5-dione
CID 143398929
Methyl 2-(cyclohepta-1,3,5-trien-1-ylmethyl)-1,4-dioxaspiro[4.4]nonane-3-carboxylate
CID 144861858

Frequently Asked Questions

What is the IUPAC name of 3-(cyclohepta-1,3-dien-1-ylmethyl)-7-methyl-1,4-dioxepane-2,5-dione;ethane?
The IUPAC name of 3-(cyclohepta-1,3-dien-1-ylmethyl)-7-methyl-1,4-dioxepane-2,5-dione;ethane (CID 143398928) is 3-(cyclohepta-1,3-dien-1-ylmethyl)-7-methyl-1,4-dioxepane-2,5-dione;ethane.
What is the SMILES notation for 3-(cyclohepta-1,3-dien-1-ylmethyl)-7-methyl-1,4-dioxepane-2,5-dione;ethane?
The canonical SMILES for 3-(cyclohepta-1,3-dien-1-ylmethyl)-7-methyl-1,4-dioxepane-2,5-dione;ethane is CC.CC1CC(=O)OC(CC2=CC=CCCC2)C(=O)O1.
What is the InChIKey of 3-(cyclohepta-1,3-dien-1-ylmethyl)-7-methyl-1,4-dioxepane-2,5-dione;ethane?
The InChIKey is SHGVTMBTIHYKNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O4.C2H6/c1-10-8-13(15)18-12(14(16)17-10)9-11-6-4-2-3-5-7-11;1-2/h2,4,6,10,12H,3,5,7-9H2,1H3;1-2H3.
What are the key properties of 3-(cyclohepta-1,3-dien-1-ylmethyl)-7-methyl-1,4-dioxepane-2,5-dione;ethane?
3-(cyclohepta-1,3-dien-1-ylmethyl)-7-methyl-1,4-dioxepane-2,5-dione;ethane has a molecular weight of 280.36 g/mol, XLogP of 3.32, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(cyclohepta-1,3-dien-1-ylmethyl)-7-methyl-1,4-dioxepane-2,5-dione;ethane is sourced from PubChem (CID 143398928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).