methyl (4E)-3,3,6-trimethylhepta-4,6-dienoate

C11H18O2 — CID 5370140

IUPACmethyl (4E)-3,3,6-trimethylhepta-4,6-dienoate
SMILESC=C(C)/C=C/C(C)(C)CC(=O)OC
InChIInChI=1S/C11H18O2/c1-9(2)6-7-11(3,4)8-10(12)13-5/h6-7H,1,8H2,2-5H3/b7-6+
InChIKeyNVVOVHKFUNYYCQ-VOTSOKGWSA-N
MW182.26 g/mol
LogP2.71
Rot. Bonds4

About methyl (4E)-3,3,6-trimethylhepta-4,6-dienoate

methyl (4E)-3,3,6-trimethylhepta-4,6-dienoate (PubChem CID 5370140) has the molecular formula C11H18O2 and a molecular weight of 182.26 g/mol. Its IUPAC name is methyl (4E)-3,3,6-trimethylhepta-4,6-dienoate.

Molecular Properties

Compound Namemethyl (4E)-3,3,6-trimethylhepta-4,6-dienoate
PubChem CID5370140
Molecular FormulaC11H18O2
Molecular Weight182.26 g/mol
Exact Mass182.13
IUPAC Namemethyl (4E)-3,3,6-trimethylhepta-4,6-dienoate
SMILESC=C(C)/C=C/C(C)(C)CC(=O)OC
InChIInChI=1S/C11H18O2/c1-9(2)6-7-11(3,4)8-10(12)13-5/h6-7H,1,8H2,2-5H3/b7-6+
InChIKeyNVVOVHKFUNYYCQ-VOTSOKGWSA-N
XLogP2.71
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.26
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

methyl 3,3,5-trimethylhex-4-enoate
CID 22322855
(4E)-3,3,6-trimethylhepta-4,6-dienal
CID 131248754
2-(2-methoxy-2-oxoethyl)-5-methylhexa-3,5-dienoic acid
CID 4292399
dimethyl 2-methyl-2-[(3Z)-5-methylhexa-3,5-dien-2-yl]propanedioate
CID 11728609
(6E)-5,5,8-trimethylnona-6,8-dienoyl chloride
CID 23241830
methyl 3,3-dimethylpentanoate
CID 3757207
methyl 4,4-dimethyl-3-methylidenepentanoate
CID 86181617
methyl 3-formyloxy-3-methylbutanoate
CID 22368434
methyl 5-methoxy-3,3-dimethylpentanoate
CID 153309889
dimethyl 2-acetyl-2-methylbutanedioate
CID 131852792
5-methoxy-5-oxopentanoic acid;2-methylbuta-1,3-diene
CID 175088324
methyl (2E,6E)-4,4-dimethyl-8-oxonona-2,6-dienoate
CID 121014281

Frequently Asked Questions

What is the IUPAC name of methyl (4E)-3,3,6-trimethylhepta-4,6-dienoate?
The IUPAC name of methyl (4E)-3,3,6-trimethylhepta-4,6-dienoate (CID 5370140) is methyl (4E)-3,3,6-trimethylhepta-4,6-dienoate.
What is the SMILES notation for methyl (4E)-3,3,6-trimethylhepta-4,6-dienoate?
The canonical SMILES for methyl (4E)-3,3,6-trimethylhepta-4,6-dienoate is C=C(C)/C=C/C(C)(C)CC(=O)OC.
What is the InChIKey of methyl (4E)-3,3,6-trimethylhepta-4,6-dienoate?
The InChIKey is NVVOVHKFUNYYCQ-VOTSOKGWSA-N. The full InChI is InChI=1S/C11H18O2/c1-9(2)6-7-11(3,4)8-10(12)13-5/h6-7H,1,8H2,2-5H3/b7-6+.
What are the key properties of methyl (4E)-3,3,6-trimethylhepta-4,6-dienoate?
methyl (4E)-3,3,6-trimethylhepta-4,6-dienoate has a molecular weight of 182.26 g/mol, XLogP of 2.71, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4E)-3,3,6-trimethylhepta-4,6-dienoate is sourced from PubChem (CID 5370140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).