7-O-methyl 1-O-penta-1,4-dien-3-yl 2-(1-hydroxyprop-2-enyl)heptanedioate

C16H24O5 — CID 86716847

IUPAC7-O-methyl 1-O-penta-1,4-dien-3-yl 2-(1-hydroxyprop-2-enyl)heptanedioate
SMILESC=CC(C=C)OC(=O)C(CCCCC(=O)OC)C(O)C=C
InChIInChI=1S/C16H24O5/c1-5-12(6-2)21-16(19)13(14(17)7-3)10-8-9-11-15(18)20-4/h5-7,12-14,17H,1-3,8-11H2,4H3
InChIKeyUWXIMKLUAQMQLH-UHFFFAOYSA-N
MW296.36 g/mol
LogP2.17
Rot. Bonds11

About 7-O-methyl 1-O-penta-1,4-dien-3-yl 2-(1-hydroxyprop-2-enyl)heptanedioate

7-O-methyl 1-O-penta-1,4-dien-3-yl 2-(1-hydroxyprop-2-enyl)heptanedioate (PubChem CID 86716847) has the molecular formula C16H24O5 and a molecular weight of 296.36 g/mol. Its IUPAC name is 7-O-methyl 1-O-penta-1,4-dien-3-yl 2-(1-hydroxyprop-2-enyl)heptanedioate.

Molecular Properties

Compound Name7-O-methyl 1-O-penta-1,4-dien-3-yl 2-(1-hydroxyprop-2-enyl)heptanedioate
PubChem CID86716847
Molecular FormulaC16H24O5
Molecular Weight296.36 g/mol
Exact Mass296.16
IUPAC Name7-O-methyl 1-O-penta-1,4-dien-3-yl 2-(1-hydroxyprop-2-enyl)heptanedioate
SMILESC=CC(C=C)OC(=O)C(CCCCC(=O)OC)C(O)C=C
InChIInChI=1S/C16H24O5/c1-5-12(6-2)21-16(19)13(14(17)7-3)10-8-9-11-15(18)20-4/h5-7,12-14,17H,1-3,8-11H2,4H3
InChIKeyUWXIMKLUAQMQLH-UHFFFAOYSA-N
XLogP2.17
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.36
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-O-methyl 1-O-penta-1,4-dien-3-yl 2-(1-hydroxyprop-2-enyl)heptanedioate?
The IUPAC name of 7-O-methyl 1-O-penta-1,4-dien-3-yl 2-(1-hydroxyprop-2-enyl)heptanedioate (CID 86716847) is 7-O-methyl 1-O-penta-1,4-dien-3-yl 2-(1-hydroxyprop-2-enyl)heptanedioate.
What is the SMILES notation for 7-O-methyl 1-O-penta-1,4-dien-3-yl 2-(1-hydroxyprop-2-enyl)heptanedioate?
The canonical SMILES for 7-O-methyl 1-O-penta-1,4-dien-3-yl 2-(1-hydroxyprop-2-enyl)heptanedioate is C=CC(C=C)OC(=O)C(CCCCC(=O)OC)C(O)C=C.
What is the InChIKey of 7-O-methyl 1-O-penta-1,4-dien-3-yl 2-(1-hydroxyprop-2-enyl)heptanedioate?
The InChIKey is UWXIMKLUAQMQLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24O5/c1-5-12(6-2)21-16(19)13(14(17)7-3)10-8-9-11-15(18)20-4/h5-7,12-14,17H,1-3,8-11H2,4H3.
What are the key properties of 7-O-methyl 1-O-penta-1,4-dien-3-yl 2-(1-hydroxyprop-2-enyl)heptanedioate?
7-O-methyl 1-O-penta-1,4-dien-3-yl 2-(1-hydroxyprop-2-enyl)heptanedioate has a molecular weight of 296.36 g/mol, XLogP of 2.17, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-O-methyl 1-O-penta-1,4-dien-3-yl 2-(1-hydroxyprop-2-enyl)heptanedioate is sourced from PubChem (CID 86716847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).