dimethyl (E)-3-methylhex-2-enedioate

C9H14O4 — CID 134916664

IUPACdimethyl (E)-3-methylhex-2-enedioate
SMILESCOC(=O)/C=C(\C)CCC(=O)OC
InChIInChI=1S/C9H14O4/c1-7(6-9(11)13-3)4-5-8(10)12-2/h6H,4-5H2,1-3H3/b7-6+
InChIKeyTZZBSTDITUFGQX-VOTSOKGWSA-N
MW186.21 g/mol
LogP1.06
Rot. Bonds4

About dimethyl (E)-3-methylhex-2-enedioate

dimethyl (E)-3-methylhex-2-enedioate (PubChem CID 134916664) has the molecular formula C9H14O4 and a molecular weight of 186.21 g/mol. Its IUPAC name is dimethyl (E)-3-methylhex-2-enedioate.

Molecular Properties

Compound Namedimethyl (E)-3-methylhex-2-enedioate
PubChem CID134916664
Molecular FormulaC9H14O4
Molecular Weight186.21 g/mol
Exact Mass186.09
IUPAC Namedimethyl (E)-3-methylhex-2-enedioate
SMILESCOC(=O)/C=C(\C)CCC(=O)OC
InChIInChI=1S/C9H14O4/c1-7(6-9(11)13-3)4-5-8(10)12-2/h6H,4-5H2,1-3H3/b7-6+
InChIKeyTZZBSTDITUFGQX-VOTSOKGWSA-N
XLogP1.06
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.21
LogP ≤ 51.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

methyl (E)-6-hydroxy-4-methylhex-4-enoate
CID 5362872
methyl 4-oxopentanoate;propan-2-one
CID 102601184
methane;methyl 4-oxopentanoate
CID 157451764
10-methoxy-3,7-dimethyl-10-oxodeca-2,6-dienoic acid
CID 162814763
methyl (Z)-3-methyloct-2-enoate
CID 14332772
methyl (Z)-6-bromo-3-methylhex-2-enoate
CID 11333510
methyl (Z)-3-methylpent-2-enoate
CID 12524083
dimethyl (2E,6E)-3-methylocta-2,6-dienedioate
CID 15749232
methyl 3-[2-[bis(3-oxobutyl)amino]ethyl-(3-methoxy-3-oxopropyl)amino]propanoate
CID 89253634
methyl 4-methylocta-4,7-dienoate
CID 54283285
methyl (E)-6-acetyloxy-4-methylhex-4-enoate
CID 10878162
methyl (2E,6E)-3,7-dimethyl-8-oxoocta-2,6-dienoate
CID 24976790

Frequently Asked Questions

What is the IUPAC name of dimethyl (E)-3-methylhex-2-enedioate?
The IUPAC name of dimethyl (E)-3-methylhex-2-enedioate (CID 134916664) is dimethyl (E)-3-methylhex-2-enedioate.
What is the SMILES notation for dimethyl (E)-3-methylhex-2-enedioate?
The canonical SMILES for dimethyl (E)-3-methylhex-2-enedioate is COC(=O)/C=C(\C)CCC(=O)OC.
What is the InChIKey of dimethyl (E)-3-methylhex-2-enedioate?
The InChIKey is TZZBSTDITUFGQX-VOTSOKGWSA-N. The full InChI is InChI=1S/C9H14O4/c1-7(6-9(11)13-3)4-5-8(10)12-2/h6H,4-5H2,1-3H3/b7-6+.
What are the key properties of dimethyl (E)-3-methylhex-2-enedioate?
dimethyl (E)-3-methylhex-2-enedioate has a molecular weight of 186.21 g/mol, XLogP of 1.06, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (E)-3-methylhex-2-enedioate is sourced from PubChem (CID 134916664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).