dimethyl 2-[(3Z)-hexa-3,5-dien-2-yl]-2-methoxypropanedioate

C12H18O5 — CID 10977612

IUPACdimethyl 2-[(3Z)-hexa-3,5-dien-2-yl]-2-methoxypropanedioate
SMILESC=C/C=C\C(C)C(OC)(C(=O)OC)C(=O)OC
InChIInChI=1S/C12H18O5/c1-6-7-8-9(2)12(17-5,10(13)15-3)11(14)16-4/h6-9H,1H2,2-5H3/b8-7-
InChIKeyTVCBSIKEIXTGRC-FPLPWBNLSA-N
MW242.27 g/mol
LogP1.10
Rot. Bonds6

About dimethyl 2-[(3Z)-hexa-3,5-dien-2-yl]-2-methoxypropanedioate

dimethyl 2-[(3Z)-hexa-3,5-dien-2-yl]-2-methoxypropanedioate (PubChem CID 10977612) has the molecular formula C12H18O5 and a molecular weight of 242.27 g/mol. Its IUPAC name is dimethyl 2-[(3Z)-hexa-3,5-dien-2-yl]-2-methoxypropanedioate.

Molecular Properties

Compound Namedimethyl 2-[(3Z)-hexa-3,5-dien-2-yl]-2-methoxypropanedioate
PubChem CID10977612
Molecular FormulaC12H18O5
Molecular Weight242.27 g/mol
Exact Mass242.12
IUPAC Namedimethyl 2-[(3Z)-hexa-3,5-dien-2-yl]-2-methoxypropanedioate
SMILESC=C/C=C\C(C)C(OC)(C(=O)OC)C(=O)OC
InChIInChI=1S/C12H18O5/c1-6-7-8-9(2)12(17-5,10(13)15-3)11(14)16-4/h6-9H,1H2,2-5H3/b8-7-
InChIKeyTVCBSIKEIXTGRC-FPLPWBNLSA-N
XLogP1.10
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.27
LogP ≤ 51.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

(3E)-2-methylhexa-3,5-dienoic acid
CID 22754992
dimethyl 2-methyl-2-[(3Z)-5-methylhexa-3,5-dien-2-yl]propanedioate
CID 11728609
(3E)-5-methoxyhexa-1,3-diene
CID 13463245
(3E)-2-methylhexa-3,5-dienoate
CID 22754991
methyl (4Z,6Z)-2-amino-3-methylnona-4,6,8-trienoate
CID 143356405
N'-[(3Z)-hexa-3,5-dien-2-yl]prop-2-enehydrazide
CID 155302110
dimethyl 2-[(2E,4E)-hexa-2,4-dienyl]-2-[(2E)-penta-2,4-dienyl]propanedioate
CID 101197506
methyl 3-acetyloxyhepta-4,6-dienoate
CID 154129401
dimethyl 2,2-di(propan-2-yl)propanedioate
CID 22899345
methyl 2-methoxy-2,3-dimethylbutanoate
CID 59972485
1-methoxypenta-2,4-diene-1-sulfonic acid
CID 123324786
methyl 2-methoxy-2-methylpent-3-enoate
CID 151422479

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[(3Z)-hexa-3,5-dien-2-yl]-2-methoxypropanedioate?
The IUPAC name of dimethyl 2-[(3Z)-hexa-3,5-dien-2-yl]-2-methoxypropanedioate (CID 10977612) is dimethyl 2-[(3Z)-hexa-3,5-dien-2-yl]-2-methoxypropanedioate.
What is the SMILES notation for dimethyl 2-[(3Z)-hexa-3,5-dien-2-yl]-2-methoxypropanedioate?
The canonical SMILES for dimethyl 2-[(3Z)-hexa-3,5-dien-2-yl]-2-methoxypropanedioate is C=C/C=C\C(C)C(OC)(C(=O)OC)C(=O)OC.
What is the InChIKey of dimethyl 2-[(3Z)-hexa-3,5-dien-2-yl]-2-methoxypropanedioate?
The InChIKey is TVCBSIKEIXTGRC-FPLPWBNLSA-N. The full InChI is InChI=1S/C12H18O5/c1-6-7-8-9(2)12(17-5,10(13)15-3)11(14)16-4/h6-9H,1H2,2-5H3/b8-7-.
What are the key properties of dimethyl 2-[(3Z)-hexa-3,5-dien-2-yl]-2-methoxypropanedioate?
dimethyl 2-[(3Z)-hexa-3,5-dien-2-yl]-2-methoxypropanedioate has a molecular weight of 242.27 g/mol, XLogP of 1.10, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[(3Z)-hexa-3,5-dien-2-yl]-2-methoxypropanedioate is sourced from PubChem (CID 10977612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).