(2Z)-5-[(1S)-1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]-3-methyl-2-prop-2-ynylpenta-2,4-dienoic acid

C18H22O4 — CID 122703981

IUPAC(2Z)-5-[(1S)-1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]-3-methyl-2-prop-2-ynylpenta-2,4-dienoic acid
SMILESC#CC/C(C(=O)O)=C(\C)C=C[C@@]1(O)C(C)=CC(=O)CC1(C)C
InChIInChI=1S/C18H22O4/c1-6-7-15(16(20)21)12(2)8-9-18(22)13(3)10-14(19)11-17(18,4)5/h1,8-10,22H,7,11H2,2-5H3,(H,20,21)/b9-8?,15-12-/t18-/m1/s1
InChIKeyDKHOJCIGNUMKHT-ISZQZSQXSA-N
MW302.37 g/mol
LogP2.64
Rot. Bonds4

About (2Z)-5-[(1S)-1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]-3-methyl-2-prop-2-ynylpenta-2,4-dienoic acid

(2Z)-5-[(1S)-1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]-3-methyl-2-prop-2-ynylpenta-2,4-dienoic acid (PubChem CID 122703981) has the molecular formula C18H22O4 and a molecular weight of 302.37 g/mol. Its IUPAC name is (2Z)-5-[(1S)-1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]-3-methyl-2-prop-2-ynylpenta-2,4-dienoic acid.

Molecular Properties

Compound Name(2Z)-5-[(1S)-1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]-3-methyl-2-prop-2-ynylpenta-2,4-dienoic acid
PubChem CID122703981
Molecular FormulaC18H22O4
Molecular Weight302.37 g/mol
Exact Mass302.15
IUPAC Name(2Z)-5-[(1S)-1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]-3-methyl-2-prop-2-ynylpenta-2,4-dienoic acid
SMILESC#CC/C(C(=O)O)=C(\C)C=C[C@@]1(O)C(C)=CC(=O)CC1(C)C
InChIInChI=1S/C18H22O4/c1-6-7-15(16(20)21)12(2)8-9-18(22)13(3)10-14(19)11-17(18,4)5/h1,8-10,22H,7,11H2,2-5H3,(H,20,21)/b9-8?,15-12-/t18-/m1/s1
InChIKeyDKHOJCIGNUMKHT-ISZQZSQXSA-N
XLogP2.64
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.37
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (2Z)-5-[(1S)-1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]-3-methyl-2-prop-2-ynylpenta-2,4-dienoic acid with MolForge

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Related Compounds

(2E,4E)-2-fluoro-5-[(1S)-1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoic acid
CID 15818720
(2Z,4E)-5-[(1S)-1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoic acid
CID 172867399
(2Z,4E)-5-[(1R)-1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoate
CID 7251167
4-hydroxy-4-[(E)-3-hydroxybut-1-enyl]-3,5,5-trimethylcyclohex-2-en-1-one
CID 5280654
(4R)-4-hydroxy-4-[(3R)-3-hydroxybut-1-enyl]-3,5,5-trimethylcyclohex-2-en-1-one
CID 162958923
methyl (2E,4E)-5-[(1R)-1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoate
CID 15608922
(2Z,4E)-5-(6-ethynyl-1-hydroxy-2,6-dimethyl-4-oxocyclohex-2-en-1-yl)-3-methylpenta-2,4-dienoic acid
CID 89052205
(4S)-4-[(E)-3,4-dihydroxybut-1-enyl]-4-hydroxy-3,5,5-trimethylcyclohex-2-en-1-one
CID 101458721
2-ethyl-5-(2-hydroxy-1,3-dimethyl-5-oxo-2-bicyclo[4.1.0]hept-3-enyl)-3-methylpenta-2,4-dienoic acid
CID 173480239
(2S)-2-[[(2Z,4E)-5-[(1S)-1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoyl]amino]butanedioic acid
CID 53319834
(2S)-2-[[(2Z,4E)-5-[(1R)-1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoyl]amino]-4-methylpentanoic acid
CID 169432430
trans-(1S,2S)-2-[(E)-2-(1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl)ethenyl]cyclopropane-1-carboxylic acid
CID 102583530

Frequently Asked Questions

What is the IUPAC name of (2Z)-5-[(1S)-1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]-3-methyl-2-prop-2-ynylpenta-2,4-dienoic acid?
The IUPAC name of (2Z)-5-[(1S)-1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]-3-methyl-2-prop-2-ynylpenta-2,4-dienoic acid (CID 122703981) is (2Z)-5-[(1S)-1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]-3-methyl-2-prop-2-ynylpenta-2,4-dienoic acid.
What is the SMILES notation for (2Z)-5-[(1S)-1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]-3-methyl-2-prop-2-ynylpenta-2,4-dienoic acid?
The canonical SMILES for (2Z)-5-[(1S)-1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]-3-methyl-2-prop-2-ynylpenta-2,4-dienoic acid is C#CC/C(C(=O)O)=C(\C)C=C[C@@]1(O)C(C)=CC(=O)CC1(C)C.
What is the InChIKey of (2Z)-5-[(1S)-1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]-3-methyl-2-prop-2-ynylpenta-2,4-dienoic acid?
The InChIKey is DKHOJCIGNUMKHT-ISZQZSQXSA-N. The full InChI is InChI=1S/C18H22O4/c1-6-7-15(16(20)21)12(2)8-9-18(22)13(3)10-14(19)11-17(18,4)5/h1,8-10,22H,7,11H2,2-5H3,(H,20,21)/b9-8?,15-12-/t18-/m1/s1.
What are the key properties of (2Z)-5-[(1S)-1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]-3-methyl-2-prop-2-ynylpenta-2,4-dienoic acid?
(2Z)-5-[(1S)-1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]-3-methyl-2-prop-2-ynylpenta-2,4-dienoic acid has a molecular weight of 302.37 g/mol, XLogP of 2.64, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-5-[(1S)-1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]-3-methyl-2-prop-2-ynylpenta-2,4-dienoic acid is sourced from PubChem (CID 122703981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).