(Z)-3-(2,4-dimethylphenyl)-5,5-dimethylhex-2-enoic acid

C16H22O2 — CID 82295376

IUPAC(Z)-3-(2,4-dimethylphenyl)-5,5-dimethylhex-2-enoic acid
SMILESCc1ccc(/C(=C\C(=O)O)CC(C)(C)C)c(C)c1
InChIInChI=1S/C16H22O2/c1-11-6-7-14(12(2)8-11)13(9-15(17)18)10-16(3,4)5/h6-9H,10H2,1-5H3,(H,17,18)/b13-9-
InChIKeyKXGFPVGLVPVMCC-LCYFTJDESA-N
MW246.35 g/mol
LogP4.21
Rot. Bonds3

About (Z)-3-(2,4-dimethylphenyl)-5,5-dimethylhex-2-enoic acid

(Z)-3-(2,4-dimethylphenyl)-5,5-dimethylhex-2-enoic acid (PubChem CID 82295376) has the molecular formula C16H22O2 and a molecular weight of 246.35 g/mol. Its IUPAC name is (Z)-3-(2,4-dimethylphenyl)-5,5-dimethylhex-2-enoic acid.

Molecular Properties

Compound Name(Z)-3-(2,4-dimethylphenyl)-5,5-dimethylhex-2-enoic acid
PubChem CID82295376
Molecular FormulaC16H22O2
Molecular Weight246.35 g/mol
Exact Mass246.16
IUPAC Name(Z)-3-(2,4-dimethylphenyl)-5,5-dimethylhex-2-enoic acid
SMILESCc1ccc(/C(=C\C(=O)O)CC(C)(C)C)c(C)c1
InChIInChI=1S/C16H22O2/c1-11-6-7-14(12(2)8-11)13(9-15(17)18)10-16(3,4)5/h6-9H,10H2,1-5H3,(H,17,18)/b13-9-
InChIKeyKXGFPVGLVPVMCC-LCYFTJDESA-N
XLogP4.21
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.35
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(2-fluoro-4-methylphenyl)hex-2-enoic acid
CID 83957347
(E)-3-cyclopropyl-3-(2,4-dimethylphenyl)prop-2-enoic acid
CID 82048785
1-(2-chloro-4-methylphenyl)-3,3-dimethylbutan-1-one
CID 146009717
1-(4-tert-butyl-2-methylphenyl)-3,3-dimethylbutan-1-one
CID 82498362
2-[(2,4-dimethylbenzoyl)amino]-2-methylbutanoic acid
CID 79793464
(Z)-1-(2,4-dimethylphenyl)-3-phenylprop-2-en-1-one
CID 92908631
2-tert-butylsulfonyl-1-(2,4-dimethylphenyl)ethanone
CID 64642350
1-(2,4-dimethylphenyl)-3,4,4-trimethylpentan-1-one
CID 55262245
2-tert-butylsulfinyl-1-(2,4-dimethylphenyl)ethanone
CID 64639475
(4-tert-butylphenyl)-(2,4-dimethylphenyl)methanone
CID 43337773
2-(2,2-dimethylpropyl)-4-methylbenzoic acid
CID 71272383
3-(2-hydroxy-4-methylphenyl)but-2-enoic acid
CID 130606734

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(2,4-dimethylphenyl)-5,5-dimethylhex-2-enoic acid?
The IUPAC name of (Z)-3-(2,4-dimethylphenyl)-5,5-dimethylhex-2-enoic acid (CID 82295376) is (Z)-3-(2,4-dimethylphenyl)-5,5-dimethylhex-2-enoic acid.
What is the SMILES notation for (Z)-3-(2,4-dimethylphenyl)-5,5-dimethylhex-2-enoic acid?
The canonical SMILES for (Z)-3-(2,4-dimethylphenyl)-5,5-dimethylhex-2-enoic acid is Cc1ccc(/C(=C\C(=O)O)CC(C)(C)C)c(C)c1.
What is the InChIKey of (Z)-3-(2,4-dimethylphenyl)-5,5-dimethylhex-2-enoic acid?
The InChIKey is KXGFPVGLVPVMCC-LCYFTJDESA-N. The full InChI is InChI=1S/C16H22O2/c1-11-6-7-14(12(2)8-11)13(9-15(17)18)10-16(3,4)5/h6-9H,10H2,1-5H3,(H,17,18)/b13-9-.
What are the key properties of (Z)-3-(2,4-dimethylphenyl)-5,5-dimethylhex-2-enoic acid?
(Z)-3-(2,4-dimethylphenyl)-5,5-dimethylhex-2-enoic acid has a molecular weight of 246.35 g/mol, XLogP of 4.21, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(2,4-dimethylphenyl)-5,5-dimethylhex-2-enoic acid is sourced from PubChem (CID 82295376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).