[(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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Related Compounds

(5Z)-3-methyl-4-[(Z)-prop-1-enyl]hepta-1,3,5-triene
CID 143367842
[(3E)-4-methyl-3-[(Z)-prop-1-enyl]hexa-3,5-dien-2-yl] N-[(2E,5E,7E)-2,8-diamino-5,9-dimethyl-4-oxodeca-2,5,7,9-tetraen-3-yl]carbamate
CID 169178686
(3E,5Z)-3-methylhepta-1,3,5-trien-4-ol
CID 89289034
(3E,5Z)-4-bromo-3-methylhepta-1,3,5-triene
CID 144800259
3-formyloxybut-3-en-2-yl formate
CID 19350192
(3E)-4-ethenyl-2,7-dimethyl-3-[(Z)-prop-1-enyl]octa-3,6-dienal
CID 165392445
(1-chloro-1-oxopropan-2-yl) formate
CID 89290637
(3Z,5Z)-3,5-dimethyl-4-propan-2-ylhepta-1,3,5-triene
CID 143832543
[(E)-hex-4-en-2-yl] formate
CID 14644553
[1-(methylamino)-1-oxopropan-2-yl] formate
CID 89053877
(3Z,5Z,7Z)-5-ethenyl-3,6-dimethyl-4-[(Z)-prop-1-enyl]nona-1,3,5,7-tetraene
CID 166107909
1-hydroxypropan-2-yl formate
CID 22152793

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).