[(3E)-4-methyl-3-[(Z)-prop-1-enyl]hexa-3,5-dien-2-yl] formate

C11H16O2 — CID 169178623

IUPAC[(3E)-4-methyl-3-[(Z)-prop-1-enyl]hexa-3,5-dien-2-yl] formate
SMILESC=C/C(C)=C(\C=C/C)C(C)OC=O
InChIInChI=1S/C11H16O2/c1-5-7-11(9(3)6-2)10(4)13-8-12/h5-8,10H,2H2,1,3-4H3/b7-5-,11-9+
InChIKeyQVQTWWJDJDLQNB-BABZSUFTSA-N
MW180.25 g/mol
LogP2.63
Rot. Bonds5

About [(3E)-4-methyl-3-[(Z)-prop-1-enyl]hexa-3,5-dien-2-yl] formate

[(3E)-4-methyl-3-[(Z)-prop-1-enyl]hexa-3,5-dien-2-yl] formate (PubChem CID 169178623) has the molecular formula C11H16O2 and a molecular weight of 180.25 g/mol. Its IUPAC name is [(3E)-4-methyl-3-[(Z)-prop-1-enyl]hexa-3,5-dien-2-yl] formate.

Molecular Properties

Compound Name[(3E)-4-methyl-3-[(Z)-prop-1-enyl]hexa-3,5-dien-2-yl] formate
PubChem CID169178623
Molecular FormulaC11H16O2
Molecular Weight180.25 g/mol
Exact Mass180.12
IUPAC Name[(3E)-4-methyl-3-[(Z)-prop-1-enyl]hexa-3,5-dien-2-yl] formate
SMILESC=C/C(C)=C(\C=C/C)C(C)OC=O
InChIInChI=1S/C11H16O2/c1-5-7-11(9(3)6-2)10(4)13-8-12/h5-8,10H,2H2,1,3-4H3/b7-5-,11-9+
InChIKeyQVQTWWJDJDLQNB-BABZSUFTSA-N
XLogP2.63
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.25
LogP ≤ 52.63
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 [(3E)-4-methyl-3-[(Z)-prop-1-enyl]hexa-3,5-dien-2-yl] formate?
The IUPAC name of [(3E)-4-methyl-3-[(Z)-prop-1-enyl]hexa-3,5-dien-2-yl] formate (CID 169178623) is [(3E)-4-methyl-3-[(Z)-prop-1-enyl]hexa-3,5-dien-2-yl] formate.
What is the SMILES notation for [(3E)-4-methyl-3-[(Z)-prop-1-enyl]hexa-3,5-dien-2-yl] formate?
The canonical SMILES for [(3E)-4-methyl-3-[(Z)-prop-1-enyl]hexa-3,5-dien-2-yl] formate is C=C/C(C)=C(\C=C/C)C(C)OC=O.
What is the InChIKey of [(3E)-4-methyl-3-[(Z)-prop-1-enyl]hexa-3,5-dien-2-yl] formate?
The InChIKey is QVQTWWJDJDLQNB-BABZSUFTSA-N. The full InChI is InChI=1S/C11H16O2/c1-5-7-11(9(3)6-2)10(4)13-8-12/h5-8,10H,2H2,1,3-4H3/b7-5-,11-9+.
What are the key properties of [(3E)-4-methyl-3-[(Z)-prop-1-enyl]hexa-3,5-dien-2-yl] formate?
[(3E)-4-methyl-3-[(Z)-prop-1-enyl]hexa-3,5-dien-2-yl] formate has a molecular weight of 180.25 g/mol, XLogP of 2.63, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(3E)-4-methyl-3-[(Z)-prop-1-enyl]hexa-3,5-dien-2-yl] formate is sourced from PubChem (CID 169178623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).