(2E,5Z)-3,4-dimethylidene-2-(2-methylprop-2-enylidene)octa-5,7-dienoic acid

C14H16O2 — CID 144579489

IUPAC(2E,5Z)-3,4-dimethylidene-2-(2-methylprop-2-enylidene)octa-5,7-dienoic acid
SMILESC=C/C=C\C(=C)C(=C)/C(=C\C(=C)C)C(=O)O
InChIInChI=1S/C14H16O2/c1-6-7-8-11(4)12(5)13(14(15)16)9-10(2)3/h6-9H,1-2,4-5H2,3H3,(H,15,16)/b8-7-,13-9+
InChIKeyHNWIDTKBGBGXBF-XTYDYKDCSA-N
MW216.28 g/mol
LogP3.43
Rot. Bonds6

About (2E,5Z)-3,4-dimethylidene-2-(2-methylprop-2-enylidene)octa-5,7-dienoic acid

(2E,5Z)-3,4-dimethylidene-2-(2-methylprop-2-enylidene)octa-5,7-dienoic acid (PubChem CID 144579489) has the molecular formula C14H16O2 and a molecular weight of 216.28 g/mol. Its IUPAC name is (2E,5Z)-3,4-dimethylidene-2-(2-methylprop-2-enylidene)octa-5,7-dienoic acid.

Molecular Properties

Compound Name(2E,5Z)-3,4-dimethylidene-2-(2-methylprop-2-enylidene)octa-5,7-dienoic acid
PubChem CID144579489
Molecular FormulaC14H16O2
Molecular Weight216.28 g/mol
Exact Mass216.12
IUPAC Name(2E,5Z)-3,4-dimethylidene-2-(2-methylprop-2-enylidene)octa-5,7-dienoic acid
SMILESC=C/C=C\C(=C)C(=C)/C(=C\C(=C)C)C(=O)O
InChIInChI=1S/C14H16O2/c1-6-7-8-11(4)12(5)13(14(15)16)9-10(2)3/h6-9H,1-2,4-5H2,3H3,(H,15,16)/b8-7-,13-9+
InChIKeyHNWIDTKBGBGXBF-XTYDYKDCSA-N
XLogP3.43
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.28
LogP ≤ 53.43
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

2-(2-methylprop-2-enylidene)propanedioic acid
CID 87996037
(3Z,7Z,11Z)-2-methyl-5,6,9,10-tetramethylidenetetradeca-1,3,7,11,13-pentaene
CID 143476273
2-methylidenehexa-3,5-dienoic acid;hydrate
CID 87513549
(3Z,7Z)-5,6-dimethylidenedeca-1,3,7,9-tetraene;methane
CID 156726265
benzene;(3Z,7Z)-5,6-dimethylidenedeca-1,3,7,9-tetraene;ethane;methane
CID 164901853
6-methyl-5-methylidenehepta-1,3,6-triene
CID 54100301
(3Z,7Z)-2,3-dimethyl-5,6-dimethylidenedeca-1,3,7,9-tetraene;ethane
CID 145064081
(3Z,7Z,8E)-7-ethylidene-5,6-dimethylidene-8-thionitrosodeca-1,3,8-triene
CID 166885740
2-methylprop-2-enoyl 2-methylidenehexa-3,5-dienoate
CID 174764747
(3Z,7Z)-2-methoxy-3-methyl-5,6-dimethylidenedeca-1,3,7,9-tetraene
CID 142839425
(2E,3Z)-3-methyl-2-prop-2-enylidenehexa-3,5-dienoic acid
CID 143334780
ethane;(3Z,6E)-6-methyl-5-methylideneocta-1,3,6-triene
CID 145268478

Frequently Asked Questions

What is the IUPAC name of (2E,5Z)-3,4-dimethylidene-2-(2-methylprop-2-enylidene)octa-5,7-dienoic acid?
The IUPAC name of (2E,5Z)-3,4-dimethylidene-2-(2-methylprop-2-enylidene)octa-5,7-dienoic acid (CID 144579489) is (2E,5Z)-3,4-dimethylidene-2-(2-methylprop-2-enylidene)octa-5,7-dienoic acid.
What is the SMILES notation for (2E,5Z)-3,4-dimethylidene-2-(2-methylprop-2-enylidene)octa-5,7-dienoic acid?
The canonical SMILES for (2E,5Z)-3,4-dimethylidene-2-(2-methylprop-2-enylidene)octa-5,7-dienoic acid is C=C/C=C\C(=C)C(=C)/C(=C\C(=C)C)C(=O)O.
What is the InChIKey of (2E,5Z)-3,4-dimethylidene-2-(2-methylprop-2-enylidene)octa-5,7-dienoic acid?
The InChIKey is HNWIDTKBGBGXBF-XTYDYKDCSA-N. The full InChI is InChI=1S/C14H16O2/c1-6-7-8-11(4)12(5)13(14(15)16)9-10(2)3/h6-9H,1-2,4-5H2,3H3,(H,15,16)/b8-7-,13-9+.
What are the key properties of (2E,5Z)-3,4-dimethylidene-2-(2-methylprop-2-enylidene)octa-5,7-dienoic acid?
(2E,5Z)-3,4-dimethylidene-2-(2-methylprop-2-enylidene)octa-5,7-dienoic acid has a molecular weight of 216.28 g/mol, XLogP of 3.43, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,5Z)-3,4-dimethylidene-2-(2-methylprop-2-enylidene)octa-5,7-dienoic acid is sourced from PubChem (CID 144579489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).