3-but-2-en-2-yl-8-chloro-4,5-dimethyl-2-[(2-methylpropan-2-yl)oxy]nona-3,5,7-trienoic acid

C19H29ClO3 — CID 123997383

IUPAC3-but-2-en-2-yl-8-chloro-4,5-dimethyl-2-[(2-methylpropan-2-yl)oxy]nona-3,5,7-trienoic acid
SMILESCC=C(C)C(=C(C)C(C)=CC=C(C)Cl)C(OC(C)(C)C)C(=O)O
InChIInChI=1S/C19H29ClO3/c1-9-12(2)16(15(5)13(3)10-11-14(4)20)17(18(21)22)23-19(6,7)8/h9-11,17H,1-8H3,(H,21,22)
InChIKeyVQZSYEXLHNJWKI-UHFFFAOYSA-N
MW340.89 g/mol
LogP5.63
Rot. Bonds6

About 3-but-2-en-2-yl-8-chloro-4,5-dimethyl-2-[(2-methylpropan-2-yl)oxy]nona-3,5,7-trienoic acid

3-but-2-en-2-yl-8-chloro-4,5-dimethyl-2-[(2-methylpropan-2-yl)oxy]nona-3,5,7-trienoic acid (PubChem CID 123997383) has the molecular formula C19H29ClO3 and a molecular weight of 340.89 g/mol. Its IUPAC name is 3-but-2-en-2-yl-8-chloro-4,5-dimethyl-2-[(2-methylpropan-2-yl)oxy]nona-3,5,7-trienoic acid.

Molecular Properties

Compound Name3-but-2-en-2-yl-8-chloro-4,5-dimethyl-2-[(2-methylpropan-2-yl)oxy]nona-3,5,7-trienoic acid
PubChem CID123997383
Molecular FormulaC19H29ClO3
Molecular Weight340.89 g/mol
Exact Mass340.18
IUPAC Name3-but-2-en-2-yl-8-chloro-4,5-dimethyl-2-[(2-methylpropan-2-yl)oxy]nona-3,5,7-trienoic acid
SMILESCC=C(C)C(=C(C)C(C)=CC=C(C)Cl)C(OC(C)(C)C)C(=O)O
InChIInChI=1S/C19H29ClO3/c1-9-12(2)16(15(5)13(3)10-11-14(4)20)17(18(21)22)23-19(6,7)8/h9-11,17H,1-8H3,(H,21,22)
InChIKeyVQZSYEXLHNJWKI-UHFFFAOYSA-N
XLogP5.63
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.89
LogP ≤ 55.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-but-2-en-2-yl-8-chloro-4,5-dimethyl-2-[(2-methylpropan-2-yl)oxy]nona-3,5,7-trienoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(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
1-Pentoxycyclohexa-2,4-diene-1-carboxylic acid
CID 67810527
Methyl 3-(4-cyclohexa-2,4-dien-1-yloxycyclohexa-1,5-dien-1-yl)-2-hydroxypropanoate
CID 89952552
Ethyl 3-but-2-en-2-yl-8-chloro-4,5-dimethyl-2-[(2-methylpropan-2-yl)oxy]nona-3,5,7-trienoate
CID 123183731
3-But-2-en-2-yl-8-methoxy-4-methyl-5-methylidene-2-[(2-methylpropan-2-yl)oxy]nona-3,6,8-trienoic acid
CID 123197829
8-Methoxy-5-methyl-4-methylidene-2-[(2-methylpropan-2-yl)oxy]-3-propan-2-ylidenenona-5,7-dienoic acid
CID 123240586
3-But-2-en-2-yl-5-ethyl-8-methoxy-4-methyl-2-[(2-methylpropan-2-yl)oxy]nona-3,5,7-trienoic acid
CID 123466077
(5E)-3-but-2-en-2-yl-4,5-dimethyl-2-[(2-methylpropan-2-yl)oxy]-8-oxonona-3,5-dienoic acid
CID 123645274
Methyl 3-but-2-en-2-yl-8-chloro-4,5-dimethyl-2-[(2-methylpropan-2-yl)oxy]nona-3,5,7-trienoate
CID 123701165
2-[(2-Methylpropan-2-yl)oxy]-3-prop-1-en-2-ylnona-3,5,7-trienoic acid
CID 123778647

Frequently Asked Questions

What is the IUPAC name of 3-but-2-en-2-yl-8-chloro-4,5-dimethyl-2-[(2-methylpropan-2-yl)oxy]nona-3,5,7-trienoic acid?
The IUPAC name of 3-but-2-en-2-yl-8-chloro-4,5-dimethyl-2-[(2-methylpropan-2-yl)oxy]nona-3,5,7-trienoic acid (CID 123997383) is 3-but-2-en-2-yl-8-chloro-4,5-dimethyl-2-[(2-methylpropan-2-yl)oxy]nona-3,5,7-trienoic acid.
What is the SMILES notation for 3-but-2-en-2-yl-8-chloro-4,5-dimethyl-2-[(2-methylpropan-2-yl)oxy]nona-3,5,7-trienoic acid?
The canonical SMILES for 3-but-2-en-2-yl-8-chloro-4,5-dimethyl-2-[(2-methylpropan-2-yl)oxy]nona-3,5,7-trienoic acid is CC=C(C)C(=C(C)C(C)=CC=C(C)Cl)C(OC(C)(C)C)C(=O)O.
What is the InChIKey of 3-but-2-en-2-yl-8-chloro-4,5-dimethyl-2-[(2-methylpropan-2-yl)oxy]nona-3,5,7-trienoic acid?
The InChIKey is VQZSYEXLHNJWKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29ClO3/c1-9-12(2)16(15(5)13(3)10-11-14(4)20)17(18(21)22)23-19(6,7)8/h9-11,17H,1-8H3,(H,21,22).
What are the key properties of 3-but-2-en-2-yl-8-chloro-4,5-dimethyl-2-[(2-methylpropan-2-yl)oxy]nona-3,5,7-trienoic acid?
3-but-2-en-2-yl-8-chloro-4,5-dimethyl-2-[(2-methylpropan-2-yl)oxy]nona-3,5,7-trienoic acid has a molecular weight of 340.89 g/mol, XLogP of 5.63, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-but-2-en-2-yl-8-chloro-4,5-dimethyl-2-[(2-methylpropan-2-yl)oxy]nona-3,5,7-trienoic acid is sourced from PubChem (CID 123997383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).