ethane;methyl 2-(cyclohepta-1,3,5-trien-1-ylmethyl)-1,4-dioxaspiro[4.4]nonane-3-carboxylate

C19H28O4 — CID 144861857

IUPACethane;methyl 2-(cyclohepta-1,3,5-trien-1-ylmethyl)-1,4-dioxaspiro[4.4]nonane-3-carboxylate
SMILESCC.COC(=O)C1OC2(CCCC2)OC1CC1=CC=CC=CC1
InChIInChI=1S/C17H22O4.C2H6/c1-19-16(18)15-14(12-13-8-4-2-3-5-9-13)20-17(21-15)10-6-7-11-17;1-2/h2-5,8,14-15H,6-7,9-12H2,1H3;1-2H3
InChIKeyLILCOOSKXATRAL-UHFFFAOYSA-N
MW320.43 g/mol
LogP4.07
Rot. Bonds3

About ethane;methyl 2-(cyclohepta-1,3,5-trien-1-ylmethyl)-1,4-dioxaspiro[4.4]nonane-3-carboxylate

ethane;methyl 2-(cyclohepta-1,3,5-trien-1-ylmethyl)-1,4-dioxaspiro[4.4]nonane-3-carboxylate (PubChem CID 144861857) has the molecular formula C19H28O4 and a molecular weight of 320.43 g/mol. Its IUPAC name is ethane;methyl 2-(cyclohepta-1,3,5-trien-1-ylmethyl)-1,4-dioxaspiro[4.4]nonane-3-carboxylate.

Molecular Properties

Compound Nameethane;methyl 2-(cyclohepta-1,3,5-trien-1-ylmethyl)-1,4-dioxaspiro[4.4]nonane-3-carboxylate
PubChem CID144861857
Molecular FormulaC19H28O4
Molecular Weight320.43 g/mol
Exact Mass320.20
IUPAC Nameethane;methyl 2-(cyclohepta-1,3,5-trien-1-ylmethyl)-1,4-dioxaspiro[4.4]nonane-3-carboxylate
SMILESCC.COC(=O)C1OC2(CCCC2)OC1CC1=CC=CC=CC1
InChIInChI=1S/C17H22O4.C2H6/c1-19-16(18)15-14(12-13-8-4-2-3-5-9-13)20-17(21-15)10-6-7-11-17;1-2/h2-5,8,14-15H,6-7,9-12H2,1H3;1-2H3
InChIKeyLILCOOSKXATRAL-UHFFFAOYSA-N
XLogP4.07
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.43
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze ethane;methyl 2-(cyclohepta-1,3,5-trien-1-ylmethyl)-1,4-dioxaspiro[4.4]nonane-3-carboxylate 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

Methyl 5-(2-ethylidenepent-3-enyl)-2,2-dimethyl-1,3-dioxolane-4-carboxylate
CID 123690548
3-Cyclohepta-1,3,5-trien-1-yl-1-(2,2,5-trimethyl-1,3-dioxolan-4-yl)propan-1-one
CID 126711979
Ethyl 2-(2-chloro-6-ethylcyclohepta-1,3,5-trien-1-yl)-1,4-dioxaspiro[4.4]nonane-3-carboxylate
CID 137504590
Methyl 5-[(4-methylcyclohexa-1,5-dien-1-yl)methyl]-2-oxo-1,3-dioxolane-4-carboxylate
CID 138700642
3-(Cyclohepta-1,3-dien-1-ylmethyl)-7-methyl-1,4-dioxepane-2,5-dione;ethane
CID 143398928
methyl (5R)-2-methyl-5-(2-methylcyclohexa-1,3-dien-1-yl)-1,3-dioxolane-4-carboxylate
CID 163699933
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 ethane;methyl 2-(cyclohepta-1,3,5-trien-1-ylmethyl)-1,4-dioxaspiro[4.4]nonane-3-carboxylate?
The IUPAC name of ethane;methyl 2-(cyclohepta-1,3,5-trien-1-ylmethyl)-1,4-dioxaspiro[4.4]nonane-3-carboxylate (CID 144861857) is ethane;methyl 2-(cyclohepta-1,3,5-trien-1-ylmethyl)-1,4-dioxaspiro[4.4]nonane-3-carboxylate.
What is the SMILES notation for ethane;methyl 2-(cyclohepta-1,3,5-trien-1-ylmethyl)-1,4-dioxaspiro[4.4]nonane-3-carboxylate?
The canonical SMILES for ethane;methyl 2-(cyclohepta-1,3,5-trien-1-ylmethyl)-1,4-dioxaspiro[4.4]nonane-3-carboxylate is CC.COC(=O)C1OC2(CCCC2)OC1CC1=CC=CC=CC1.
What is the InChIKey of ethane;methyl 2-(cyclohepta-1,3,5-trien-1-ylmethyl)-1,4-dioxaspiro[4.4]nonane-3-carboxylate?
The InChIKey is LILCOOSKXATRAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22O4.C2H6/c1-19-16(18)15-14(12-13-8-4-2-3-5-9-13)20-17(21-15)10-6-7-11-17;1-2/h2-5,8,14-15H,6-7,9-12H2,1H3;1-2H3.
What are the key properties of ethane;methyl 2-(cyclohepta-1,3,5-trien-1-ylmethyl)-1,4-dioxaspiro[4.4]nonane-3-carboxylate?
ethane;methyl 2-(cyclohepta-1,3,5-trien-1-ylmethyl)-1,4-dioxaspiro[4.4]nonane-3-carboxylate has a molecular weight of 320.43 g/mol, XLogP of 4.07, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methyl 2-(cyclohepta-1,3,5-trien-1-ylmethyl)-1,4-dioxaspiro[4.4]nonane-3-carboxylate is sourced from PubChem (CID 144861857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).