methyl (E)-3-(7-butyl-1,4-dioxaspiro[4.5]dec-6-en-6-yl)prop-2-enoate

C16H24O4 — CID 139030402

IUPACmethyl (E)-3-(7-butyl-1,4-dioxaspiro[4.5]dec-6-en-6-yl)prop-2-enoate
SMILESCCCCC1=C(/C=C/C(=O)OC)C2(CCC1)OCCO2
InChIInChI=1S/C16H24O4/c1-3-4-6-13-7-5-10-16(19-11-12-20-16)14(13)8-9-15(17)18-2/h8-9H,3-7,10-12H2,1-2H3/b9-8+
InChIKeyTYUZUWIUEGSJSI-CMDGGOBGSA-N
MW280.36 g/mol
LogP3.13
Rot. Bonds5

About methyl (E)-3-(7-butyl-1,4-dioxaspiro[4.5]dec-6-en-6-yl)prop-2-enoate

methyl (E)-3-(7-butyl-1,4-dioxaspiro[4.5]dec-6-en-6-yl)prop-2-enoate (PubChem CID 139030402) has the molecular formula C16H24O4 and a molecular weight of 280.36 g/mol. Its IUPAC name is methyl (E)-3-(7-butyl-1,4-dioxaspiro[4.5]dec-6-en-6-yl)prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-(7-butyl-1,4-dioxaspiro[4.5]dec-6-en-6-yl)prop-2-enoate
PubChem CID139030402
Molecular FormulaC16H24O4
Molecular Weight280.36 g/mol
Exact Mass280.17
IUPAC Namemethyl (E)-3-(7-butyl-1,4-dioxaspiro[4.5]dec-6-en-6-yl)prop-2-enoate
SMILESCCCCC1=C(/C=C/C(=O)OC)C2(CCC1)OCCO2
InChIInChI=1S/C16H24O4/c1-3-4-6-13-7-5-10-16(19-11-12-20-16)14(13)8-9-15(17)18-2/h8-9H,3-7,10-12H2,1-2H3/b9-8+
InChIKeyTYUZUWIUEGSJSI-CMDGGOBGSA-N
XLogP3.13
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.36
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl (E)-3-(7-butyl-1,4-dioxaspiro[4.5]dec-6-en-6-yl)prop-2-enoate 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

(1S,2E,6R,16S)-6,18,18-trimethyl-5,17,19-trioxabicyclo[14.3.0]nonadec-2-en-4-one
CID 11023795
(E)-Methyl 3-(1,4-dioxaspiro[4.5]dec-7-en-7-yl)acrylate
CID 16100355
(1S,2E,6R,12S,14R,15R)-14,15-dimethoxy-6,14,15-trimethyl-5,13,16-trioxabicyclo[10.4.0]hexadec-2-en-4-one
CID 11336816
(1R,2E,6R,12S)-6,14,14-trimethyl-5,13,15-trioxabicyclo[10.3.0]pentadec-2-en-4-one
CID 13877147
(2R)-2-[(1E,3E)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methylpenta-1,3-dienyl]-2,3-dihydropyran-6-one
CID 49788317
(1S,2E,6S,12S)-6,14,14-trimethyl-5,13,15-trioxabicyclo[10.3.0]pentadec-2-en-4-one
CID 53362621
ethyl (2E,4Z)-5-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)-3-methylpenta-2,4-dienoate
CID 57380609
Octyl-3,4,4-trimethoxybenzoate
CID 129701671
2-[(1E,3E)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methylpenta-1,3-dienyl]-2,3-dihydropyran-6-one
CID 134834035
ethyl (E)-3-[(4S,5R)-5-[(6S)-6-acetyloxyheptyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate
CID 134836689
(1S,2E,6S,12R)-6,14,14-trimethyl-5,13,15-trioxabicyclo[10.3.0]pentadec-2-en-4-one
CID 134858307
(1R,2Z,6S,12S)-6,14,14-trimethyl-5,13,15-trioxabicyclo[10.3.0]pentadec-2-en-4-one
CID 135022198

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-(7-butyl-1,4-dioxaspiro[4.5]dec-6-en-6-yl)prop-2-enoate?
The IUPAC name of methyl (E)-3-(7-butyl-1,4-dioxaspiro[4.5]dec-6-en-6-yl)prop-2-enoate (CID 139030402) is methyl (E)-3-(7-butyl-1,4-dioxaspiro[4.5]dec-6-en-6-yl)prop-2-enoate.
What is the SMILES notation for methyl (E)-3-(7-butyl-1,4-dioxaspiro[4.5]dec-6-en-6-yl)prop-2-enoate?
The canonical SMILES for methyl (E)-3-(7-butyl-1,4-dioxaspiro[4.5]dec-6-en-6-yl)prop-2-enoate is CCCCC1=C(/C=C/C(=O)OC)C2(CCC1)OCCO2.
What is the InChIKey of methyl (E)-3-(7-butyl-1,4-dioxaspiro[4.5]dec-6-en-6-yl)prop-2-enoate?
The InChIKey is TYUZUWIUEGSJSI-CMDGGOBGSA-N. The full InChI is InChI=1S/C16H24O4/c1-3-4-6-13-7-5-10-16(19-11-12-20-16)14(13)8-9-15(17)18-2/h8-9H,3-7,10-12H2,1-2H3/b9-8+.
What are the key properties of methyl (E)-3-(7-butyl-1,4-dioxaspiro[4.5]dec-6-en-6-yl)prop-2-enoate?
methyl (E)-3-(7-butyl-1,4-dioxaspiro[4.5]dec-6-en-6-yl)prop-2-enoate has a molecular weight of 280.36 g/mol, XLogP of 3.13, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-(7-butyl-1,4-dioxaspiro[4.5]dec-6-en-6-yl)prop-2-enoate is sourced from PubChem (CID 139030402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).