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

C14H18O4 — CID 143398929

IUPAC3-(cyclohepta-1,3-dien-1-ylmethyl)-7-methyl-1,4-dioxepane-2,5-dione
SMILESCC1CC(=O)OC(CC2=CC=CCCC2)C(=O)O1
InChIInChI=1S/C14H18O4/c1-10-8-13(15)18-12(14(16)17-10)9-11-6-4-2-3-5-7-11/h2,4,6,10,12H,3,5,7-9H2,1H3
InChIKeyWCJHRQIVGVRSJB-UHFFFAOYSA-N
MW250.29 g/mol
LogP2.29
Rot. Bonds2

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

3-(cyclohepta-1,3-dien-1-ylmethyl)-7-methyl-1,4-dioxepane-2,5-dione (PubChem CID 143398929) has the molecular formula C14H18O4 and a molecular weight of 250.29 g/mol. Its IUPAC name is 3-(cyclohepta-1,3-dien-1-ylmethyl)-7-methyl-1,4-dioxepane-2,5-dione.

Molecular Properties

Compound Name3-(cyclohepta-1,3-dien-1-ylmethyl)-7-methyl-1,4-dioxepane-2,5-dione
PubChem CID143398929
Molecular FormulaC14H18O4
Molecular Weight250.29 g/mol
Exact Mass250.12
IUPAC Name3-(cyclohepta-1,3-dien-1-ylmethyl)-7-methyl-1,4-dioxepane-2,5-dione
SMILESCC1CC(=O)OC(CC2=CC=CCCC2)C(=O)O1
InChIInChI=1S/C14H18O4/c1-10-8-13(15)18-12(14(16)17-10)9-11-6-4-2-3-5-7-11/h2,4,6,10,12H,3,5,7-9H2,1H3
InChIKeyWCJHRQIVGVRSJB-UHFFFAOYSA-N
XLogP2.29
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.29
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-methyl-7-[(2E,4Z)-2-methylhexa-2,4-dienyl]-1,4-dioxepane-2,5-dione
CID 135159879
3-(Cyclohepta-1,3-dien-1-ylmethyl)-7-methyl-1,4-dioxepane-2,5-dione;ethane
CID 143398928
Ethane;methyl 2-(cyclohepta-1,3,5-trien-1-ylmethyl)-1,4-dioxaspiro[4.4]nonane-3-carboxylate
CID 144861857
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?
The IUPAC name of 3-(cyclohepta-1,3-dien-1-ylmethyl)-7-methyl-1,4-dioxepane-2,5-dione (CID 143398929) is 3-(cyclohepta-1,3-dien-1-ylmethyl)-7-methyl-1,4-dioxepane-2,5-dione.
What is the SMILES notation for 3-(cyclohepta-1,3-dien-1-ylmethyl)-7-methyl-1,4-dioxepane-2,5-dione?
The canonical SMILES for 3-(cyclohepta-1,3-dien-1-ylmethyl)-7-methyl-1,4-dioxepane-2,5-dione is 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?
The InChIKey is WCJHRQIVGVRSJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O4/c1-10-8-13(15)18-12(14(16)17-10)9-11-6-4-2-3-5-7-11/h2,4,6,10,12H,3,5,7-9H2,1H3.
What are the key properties of 3-(cyclohepta-1,3-dien-1-ylmethyl)-7-methyl-1,4-dioxepane-2,5-dione?
3-(cyclohepta-1,3-dien-1-ylmethyl)-7-methyl-1,4-dioxepane-2,5-dione has a molecular weight of 250.29 g/mol, XLogP of 2.29, 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 is sourced from PubChem (CID 143398929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).