2-[(2-methylpropan-2-yl)oxy]-3-prop-1-en-2-ylundeca-3,5,7-trienoic acid

C18H28O3 — CID 123982440

IUPAC2-[(2-methylpropan-2-yl)oxy]-3-prop-1-en-2-ylundeca-3,5,7-trienoic acid
SMILESC=C(C)C(=CC=CC=CCCC)C(OC(C)(C)C)C(=O)O
InChIInChI=1S/C18H28O3/c1-7-8-9-10-11-12-13-15(14(2)3)16(17(19)20)21-18(4,5)6/h9-13,16H,2,7-8H2,1,3-6H3,(H,19,20)
InChIKeyKXGZSIPOOXIKEH-UHFFFAOYSA-N
MW292.42 g/mol
LogP4.67
Rot. Bonds8

About 2-[(2-methylpropan-2-yl)oxy]-3-prop-1-en-2-ylundeca-3,5,7-trienoic acid

2-[(2-methylpropan-2-yl)oxy]-3-prop-1-en-2-ylundeca-3,5,7-trienoic acid (PubChem CID 123982440) has the molecular formula C18H28O3 and a molecular weight of 292.42 g/mol. Its IUPAC name is 2-[(2-methylpropan-2-yl)oxy]-3-prop-1-en-2-ylundeca-3,5,7-trienoic acid.

Molecular Properties

Compound Name2-[(2-methylpropan-2-yl)oxy]-3-prop-1-en-2-ylundeca-3,5,7-trienoic acid
PubChem CID123982440
Molecular FormulaC18H28O3
Molecular Weight292.42 g/mol
Exact Mass292.20
IUPAC Name2-[(2-methylpropan-2-yl)oxy]-3-prop-1-en-2-ylundeca-3,5,7-trienoic acid
SMILESC=C(C)C(=CC=CC=CCCC)C(OC(C)(C)C)C(=O)O
InChIInChI=1S/C18H28O3/c1-7-8-9-10-11-12-13-15(14(2)3)16(17(19)20)21-18(4,5)6/h9-13,16H,2,7-8H2,1,3-6H3,(H,19,20)
InChIKeyKXGZSIPOOXIKEH-UHFFFAOYSA-N
XLogP4.67
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.42
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2S,3R,5Z)-3-hydroxy-2-[(1Z,3E,5E,8Z)-undeca-1,3,5,8-tetraenyl]-2,3,4,7,8,9-hexahydrooxecin-10-one
CID 10041466
(2S,3R,5Z)-3-hydroxy-2-[(1Z,3E,5Z,8Z)-undeca-1,3,5,8-tetraenyl]-2,3,4,7,8,9-hexahydrooxecin-10-one
CID 10381062
(2S,3R,5Z)-3-hydroxy-2-[(1Z,3E,5E)-undeca-1,3,5-trienyl]-2,3,4,7,8,9-hexahydrooxecin-10-one
CID 15755900
(3Z,5E)-2-[(2-methylpropan-2-yl)oxy]-8-oxo-3-(1,1,1-trifluorobut-2-en-2-yl)octa-3,5-dienoic acid
CID 123293891
8-Methoxy-4,5-dimethyl-2-[(2-methylpropan-2-yl)oxy]-3-(1,1,1-trifluorobut-2-en-2-yl)nona-3,5,7-trienoic acid
CID 123828273
3-(1-Fluoroprop-1-en-2-yl)-8-hydroxy-5-methylidene-2-[(2-methylpropan-2-yl)oxy]octa-3,6-dienoic acid
CID 124033289
(4E,5Z,7E)-7-ethoxy-4-(fluoromethylidene)-2-(propoxymethoxy)deca-5,7-dienoic acid
CID 144351426
methyl (4E,6Z,8E)-8-hydroxy-7-methyl-3-methylidene-2-[(2-methylpropan-2-yl)oxy]-4-(trifluoromethyl)undeca-4,6,8,10-tetraenoate
CID 153176887
(3Z)-2-acetyloxy-3-(1-fluoroethenyl)hexa-3,5-dienoic acid
CID 156646685
(2S,3R,5Z)-3-hydroxy-2-[(1E,3Z,5Z)-undeca-1,3,5-trienyl]-2,3,4,7,8,9-hexahydrooxecin-10-one
CID 11151305
(2R,3S,5Z)-3-hydroxy-2-[(1E,3Z,5Z)-undeca-1,3,5-trienyl]-2,3,4,7,8,9-hexahydrooxecin-10-one
CID 11726906
6,6-Dimethyldihydropyrane-2-carboxylic acid
CID 129670405

Frequently Asked Questions

What is the IUPAC name of 2-[(2-methylpropan-2-yl)oxy]-3-prop-1-en-2-ylundeca-3,5,7-trienoic acid?
The IUPAC name of 2-[(2-methylpropan-2-yl)oxy]-3-prop-1-en-2-ylundeca-3,5,7-trienoic acid (CID 123982440) is 2-[(2-methylpropan-2-yl)oxy]-3-prop-1-en-2-ylundeca-3,5,7-trienoic acid.
What is the SMILES notation for 2-[(2-methylpropan-2-yl)oxy]-3-prop-1-en-2-ylundeca-3,5,7-trienoic acid?
The canonical SMILES for 2-[(2-methylpropan-2-yl)oxy]-3-prop-1-en-2-ylundeca-3,5,7-trienoic acid is C=C(C)C(=CC=CC=CCCC)C(OC(C)(C)C)C(=O)O.
What is the InChIKey of 2-[(2-methylpropan-2-yl)oxy]-3-prop-1-en-2-ylundeca-3,5,7-trienoic acid?
The InChIKey is KXGZSIPOOXIKEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28O3/c1-7-8-9-10-11-12-13-15(14(2)3)16(17(19)20)21-18(4,5)6/h9-13,16H,2,7-8H2,1,3-6H3,(H,19,20).
What are the key properties of 2-[(2-methylpropan-2-yl)oxy]-3-prop-1-en-2-ylundeca-3,5,7-trienoic acid?
2-[(2-methylpropan-2-yl)oxy]-3-prop-1-en-2-ylundeca-3,5,7-trienoic acid has a molecular weight of 292.42 g/mol, XLogP of 4.67, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methylpropan-2-yl)oxy]-3-prop-1-en-2-ylundeca-3,5,7-trienoic acid is sourced from PubChem (CID 123982440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).