(2E,4Z)-2-[(E)-but-2-en-2-yl]-4-methylhexa-2,4-dienoic acid

C11H16O2 — CID 142310927

IUPAC(2E,4Z)-2-[(E)-but-2-en-2-yl]-4-methylhexa-2,4-dienoic acid
SMILESC/C=C(C)\C=C(C(=O)O)/C(C)=C/C
InChIInChI=1S/C11H16O2/c1-5-8(3)7-10(11(12)13)9(4)6-2/h5-7H,1-4H3,(H,12,13)/b8-5-,9-6+,10-7+
InChIKeyCFKMUSLVBZLMCV-BOHRHADZSA-N
MW180.25 g/mol
LogP2.93
Rot. Bonds3

About (2E,4Z)-2-[(E)-but-2-en-2-yl]-4-methylhexa-2,4-dienoic acid

(2E,4Z)-2-[(E)-but-2-en-2-yl]-4-methylhexa-2,4-dienoic acid (PubChem CID 142310927) has the molecular formula C11H16O2 and a molecular weight of 180.25 g/mol. Its IUPAC name is (2E,4Z)-2-[(E)-but-2-en-2-yl]-4-methylhexa-2,4-dienoic acid.

Molecular Properties

Compound Name(2E,4Z)-2-[(E)-but-2-en-2-yl]-4-methylhexa-2,4-dienoic acid
PubChem CID142310927
Molecular FormulaC11H16O2
Molecular Weight180.25 g/mol
Exact Mass180.12
IUPAC Name(2E,4Z)-2-[(E)-but-2-en-2-yl]-4-methylhexa-2,4-dienoic acid
SMILESC/C=C(C)\C=C(C(=O)O)/C(C)=C/C
InChIInChI=1S/C11H16O2/c1-5-8(3)7-10(11(12)13)9(4)6-2/h5-7H,1-4H3,(H,12,13)/b8-5-,9-6+,10-7+
InChIKeyCFKMUSLVBZLMCV-BOHRHADZSA-N
XLogP2.93
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.25
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(2Z,4Z,6Z)-3,6-dimethyl-4-prop-1-en-2-ylocta-2,4,6-triene
CID 144541052
2-methylbut-2-enoic acid;silane
CID 173038853
acetic acid;(E)-2-methylbut-2-enoic acid
CID 88739712
2-methylbut-2-enoic acid;yttrium
CID 76824008
(E)-2-methylbut-2-enoic acid;hydrochloride
CID 87583281
(2Z,4Z,6Z)-3,4,6-trimethylocta-2,4,6-triene
CID 142039521
2-ethylidenepropanedioic acid
CID 15930801
(2E,4Z)-2,4-dimethylhexa-2,4-dienamide
CID 143679852
2-methylbut-2-enoic acid;3-methylbut-2-enoic acid
CID 158806773
2,5-dimethyl-3-prop-1-en-2-ylhepta-1,3,5-triene
CID 91175342
N,N-dimethylmethanamine;(E)-2-methylbut-2-enoic acid
CID 173038911
(2E)-2,3,4-trimethylhexa-2,4-dienoic acid
CID 59888264

Frequently Asked Questions

What is the IUPAC name of (2E,4Z)-2-[(E)-but-2-en-2-yl]-4-methylhexa-2,4-dienoic acid?
The IUPAC name of (2E,4Z)-2-[(E)-but-2-en-2-yl]-4-methylhexa-2,4-dienoic acid (CID 142310927) is (2E,4Z)-2-[(E)-but-2-en-2-yl]-4-methylhexa-2,4-dienoic acid.
What is the SMILES notation for (2E,4Z)-2-[(E)-but-2-en-2-yl]-4-methylhexa-2,4-dienoic acid?
The canonical SMILES for (2E,4Z)-2-[(E)-but-2-en-2-yl]-4-methylhexa-2,4-dienoic acid is C/C=C(C)\C=C(C(=O)O)/C(C)=C/C.
What is the InChIKey of (2E,4Z)-2-[(E)-but-2-en-2-yl]-4-methylhexa-2,4-dienoic acid?
The InChIKey is CFKMUSLVBZLMCV-BOHRHADZSA-N. The full InChI is InChI=1S/C11H16O2/c1-5-8(3)7-10(11(12)13)9(4)6-2/h5-7H,1-4H3,(H,12,13)/b8-5-,9-6+,10-7+.
What are the key properties of (2E,4Z)-2-[(E)-but-2-en-2-yl]-4-methylhexa-2,4-dienoic acid?
(2E,4Z)-2-[(E)-but-2-en-2-yl]-4-methylhexa-2,4-dienoic acid has a molecular weight of 180.25 g/mol, XLogP of 2.93, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4Z)-2-[(E)-but-2-en-2-yl]-4-methylhexa-2,4-dienoic acid is sourced from PubChem (CID 142310927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).