(Z)-5-(1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl)-3-methylpent-2-en-4-ynal

C15H18O3 — CID 23255984

IUPAC(Z)-5-(1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl)-3-methylpent-2-en-4-ynal
SMILESCC1=CC(=O)CC(C)(C)C1(O)C#C/C(C)=C\C=O
InChIInChI=1S/C15H18O3/c1-11(6-8-16)5-7-15(18)12(2)9-13(17)10-14(15,3)4/h6,8-9,18H,10H2,1-4H3/b11-6-
InChIKeyGBFDOIUTSKWICP-WDZFZDKYSA-N
MW246.31 g/mol
LogP1.81
Rot. Bonds1

About (Z)-5-(1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl)-3-methylpent-2-en-4-ynal

(Z)-5-(1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl)-3-methylpent-2-en-4-ynal (PubChem CID 23255984) has the molecular formula C15H18O3 and a molecular weight of 246.31 g/mol. Its IUPAC name is (Z)-5-(1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl)-3-methylpent-2-en-4-ynal.

Molecular Properties

Compound Name(Z)-5-(1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl)-3-methylpent-2-en-4-ynal
PubChem CID23255984
Molecular FormulaC15H18O3
Molecular Weight246.31 g/mol
Exact Mass246.13
IUPAC Name(Z)-5-(1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl)-3-methylpent-2-en-4-ynal
SMILESCC1=CC(=O)CC(C)(C)C1(O)C#C/C(C)=C\C=O
InChIInChI=1S/C15H18O3/c1-11(6-8-16)5-7-15(18)12(2)9-13(17)10-14(15,3)4/h6,8-9,18H,10H2,1-4H3/b11-6-
InChIKeyGBFDOIUTSKWICP-WDZFZDKYSA-N
XLogP1.81
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl (E)-5-(1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl)-3-(trifluoromethyl)pent-2-en-4-ynoate
CID 86713140
ethyl 2-[2-(1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl)ethynyl]cyclopentene-1-carboxylate
CID 70873191
5-(1-hydroxy-2,2,6-trimethyl-4-oxocyclohexyl)-3-methylpent-2-en-4-ynal
CID 54564617
(4S)-4-hydroxy-4-[(3R)-3-hydroxybutyl]-3,5,5-trimethylcyclohex-2-en-1-one
CID 14135402
4-hydroxy-4-(3-hydroxybutyl)-3,5,5-trimethylcyclohex-2-en-1-one
CID 14135401
4-hydroxy-4-[(3E,5E,7E,9E)-18-(4-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-3,7,12,16-tetramethyl-2-oxooctadeca-3,5,7,9,11,13,15-heptaen-17-ynyl]-3,5,5-trimethylcyclohex-2-en-1-one
CID 172848870
(4R)-4-hydroxy-4-[(3R)-3-hydroxybut-1-enyl]-3,5,5-trimethylcyclohex-2-en-1-one
CID 162958923
4-hydroxy-4-[(E)-3-hydroxybut-1-enyl]-3,5,5-trimethylcyclohex-2-en-1-one
CID 5280654
(2Z,4E)-5-[(1S)-1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoic acid
CID 172867399
4-hydroxy-4-[(Z)-5-hydroxy-3-methylpent-3-en-1-ynyl]-3,5,5-trimethyl-2-phenylcyclohex-2-en-1-one
CID 118646208
2-hydroxy-2,6,6,10-tetramethyl-1-oxaspiro[4.5]dec-9-en-8-one
CID 85290962
6-hydroxy-5,6-dimethylcyclohex-4-ene-1,3-dione
CID 12768990

Frequently Asked Questions

What is the IUPAC name of (Z)-5-(1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl)-3-methylpent-2-en-4-ynal?
The IUPAC name of (Z)-5-(1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl)-3-methylpent-2-en-4-ynal (CID 23255984) is (Z)-5-(1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl)-3-methylpent-2-en-4-ynal.
What is the SMILES notation for (Z)-5-(1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl)-3-methylpent-2-en-4-ynal?
The canonical SMILES for (Z)-5-(1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl)-3-methylpent-2-en-4-ynal is CC1=CC(=O)CC(C)(C)C1(O)C#C/C(C)=C\C=O.
What is the InChIKey of (Z)-5-(1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl)-3-methylpent-2-en-4-ynal?
The InChIKey is GBFDOIUTSKWICP-WDZFZDKYSA-N. The full InChI is InChI=1S/C15H18O3/c1-11(6-8-16)5-7-15(18)12(2)9-13(17)10-14(15,3)4/h6,8-9,18H,10H2,1-4H3/b11-6-.
What are the key properties of (Z)-5-(1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl)-3-methylpent-2-en-4-ynal?
(Z)-5-(1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl)-3-methylpent-2-en-4-ynal has a molecular weight of 246.31 g/mol, XLogP of 1.81, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-5-(1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl)-3-methylpent-2-en-4-ynal is sourced from PubChem (CID 23255984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).