[(3Z,5Z)-2-methylidenehepta-3,5-dienyl] formate

C9H12O2 — CID 142216996

IUPAC[(3Z,5Z)-2-methylidenehepta-3,5-dienyl] formate
SMILESC=C(/C=C\C=C/C)COC=O
InChIInChI=1S/C9H12O2/c1-3-4-5-6-9(2)7-11-8-10/h3-6,8H,2,7H2,1H3/b4-3-,6-5-
InChIKeyOKXQIYREEXEHEP-OUPQRBNQSA-N
MW152.19 g/mol
LogP1.85
Rot. Bonds5

About [(3Z,5Z)-2-methylidenehepta-3,5-dienyl] formate

[(3Z,5Z)-2-methylidenehepta-3,5-dienyl] formate (PubChem CID 142216996) has the molecular formula C9H12O2 and a molecular weight of 152.19 g/mol. Its IUPAC name is [(3Z,5Z)-2-methylidenehepta-3,5-dienyl] formate.

Molecular Properties

Compound Name[(3Z,5Z)-2-methylidenehepta-3,5-dienyl] formate
PubChem CID142216996
Molecular FormulaC9H12O2
Molecular Weight152.19 g/mol
Exact Mass152.08
IUPAC Name[(3Z,5Z)-2-methylidenehepta-3,5-dienyl] formate
SMILESC=C(/C=C\C=C/C)COC=O
InChIInChI=1S/C9H12O2/c1-3-4-5-6-9(2)7-11-8-10/h3-6,8H,2,7H2,1H3/b4-3-,6-5-
InChIKeyOKXQIYREEXEHEP-OUPQRBNQSA-N
XLogP1.85
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.19
LogP ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(3Z,5Z)-2-methylidenehepta-3,5-dienyl] formate?
The IUPAC name of [(3Z,5Z)-2-methylidenehepta-3,5-dienyl] formate (CID 142216996) is [(3Z,5Z)-2-methylidenehepta-3,5-dienyl] formate.
What is the SMILES notation for [(3Z,5Z)-2-methylidenehepta-3,5-dienyl] formate?
The canonical SMILES for [(3Z,5Z)-2-methylidenehepta-3,5-dienyl] formate is C=C(/C=C\C=C/C)COC=O.
What is the InChIKey of [(3Z,5Z)-2-methylidenehepta-3,5-dienyl] formate?
The InChIKey is OKXQIYREEXEHEP-OUPQRBNQSA-N. The full InChI is InChI=1S/C9H12O2/c1-3-4-5-6-9(2)7-11-8-10/h3-6,8H,2,7H2,1H3/b4-3-,6-5-.
What are the key properties of [(3Z,5Z)-2-methylidenehepta-3,5-dienyl] formate?
[(3Z,5Z)-2-methylidenehepta-3,5-dienyl] formate has a molecular weight of 152.19 g/mol, XLogP of 1.85, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(3Z,5Z)-2-methylidenehepta-3,5-dienyl] formate is sourced from PubChem (CID 142216996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).