7-O-methyl 1-O-penta-1,4-dien-3-yl (2Z)-2-prop-2-enylideneheptanedioate

C16H22O4 — CID 71528001

IUPAC7-O-methyl 1-O-penta-1,4-dien-3-yl (2Z)-2-prop-2-enylideneheptanedioate
SMILESC=C/C=C(/CCCCC(=O)OC)C(=O)OC(C=C)C=C
InChIInChI=1S/C16H22O4/c1-5-10-13(11-8-9-12-15(17)19-4)16(18)20-14(6-2)7-3/h5-7,10,14H,1-3,8-9,11-12H2,4H3/b13-10-
InChIKeyYRLUSSBCMOROGL-RAXLEYEMSA-N
MW278.35 g/mol
LogP3.12
Rot. Bonds10

About 7-O-methyl 1-O-penta-1,4-dien-3-yl (2Z)-2-prop-2-enylideneheptanedioate

7-O-methyl 1-O-penta-1,4-dien-3-yl (2Z)-2-prop-2-enylideneheptanedioate (PubChem CID 71528001) has the molecular formula C16H22O4 and a molecular weight of 278.35 g/mol. Its IUPAC name is 7-O-methyl 1-O-penta-1,4-dien-3-yl (2Z)-2-prop-2-enylideneheptanedioate.

Molecular Properties

Compound Name7-O-methyl 1-O-penta-1,4-dien-3-yl (2Z)-2-prop-2-enylideneheptanedioate
PubChem CID71528001
Molecular FormulaC16H22O4
Molecular Weight278.35 g/mol
Exact Mass278.15
IUPAC Name7-O-methyl 1-O-penta-1,4-dien-3-yl (2Z)-2-prop-2-enylideneheptanedioate
SMILESC=C/C=C(/CCCCC(=O)OC)C(=O)OC(C=C)C=C
InChIInChI=1S/C16H22O4/c1-5-10-13(11-8-9-12-15(17)19-4)16(18)20-14(6-2)7-3/h5-7,10,14H,1-3,8-9,11-12H2,4H3/b13-10-
InChIKeyYRLUSSBCMOROGL-RAXLEYEMSA-N
XLogP3.12
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 7-O-methyl 1-O-penta-1,4-dien-3-yl (2Z)-2-prop-2-enylideneheptanedioate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 7-O-methyl 1-O-penta-1,4-dien-3-yl (2Z)-2-prop-2-enylideneheptanedioate?
The IUPAC name of 7-O-methyl 1-O-penta-1,4-dien-3-yl (2Z)-2-prop-2-enylideneheptanedioate (CID 71528001) is 7-O-methyl 1-O-penta-1,4-dien-3-yl (2Z)-2-prop-2-enylideneheptanedioate.
What is the SMILES notation for 7-O-methyl 1-O-penta-1,4-dien-3-yl (2Z)-2-prop-2-enylideneheptanedioate?
The canonical SMILES for 7-O-methyl 1-O-penta-1,4-dien-3-yl (2Z)-2-prop-2-enylideneheptanedioate is C=C/C=C(/CCCCC(=O)OC)C(=O)OC(C=C)C=C.
What is the InChIKey of 7-O-methyl 1-O-penta-1,4-dien-3-yl (2Z)-2-prop-2-enylideneheptanedioate?
The InChIKey is YRLUSSBCMOROGL-RAXLEYEMSA-N. The full InChI is InChI=1S/C16H22O4/c1-5-10-13(11-8-9-12-15(17)19-4)16(18)20-14(6-2)7-3/h5-7,10,14H,1-3,8-9,11-12H2,4H3/b13-10-.
What are the key properties of 7-O-methyl 1-O-penta-1,4-dien-3-yl (2Z)-2-prop-2-enylideneheptanedioate?
7-O-methyl 1-O-penta-1,4-dien-3-yl (2Z)-2-prop-2-enylideneheptanedioate has a molecular weight of 278.35 g/mol, XLogP of 3.12, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-O-methyl 1-O-penta-1,4-dien-3-yl (2Z)-2-prop-2-enylideneheptanedioate is sourced from PubChem (CID 71528001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).