(Z)-1-[(4S)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]but-2-en-1-one

C13H20O2 — CID 98100488

IUPAC(Z)-1-[(4S)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]but-2-en-1-one
SMILESC/C=C\C(=O)C1=C(C)C[C@H](O)CC1(C)C
InChIInChI=1S/C13H20O2/c1-5-6-11(15)12-9(2)7-10(14)8-13(12,3)4/h5-6,10,14H,7-8H2,1-4H3/b6-5-/t10-/m0/s1
InChIKeyUPRXEFYRIACHQZ-OMMCCPJFSA-N
MW208.30 g/mol
LogP2.63
Rot. Bonds2

About (Z)-1-[(4S)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]but-2-en-1-one

(Z)-1-[(4S)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]but-2-en-1-one (PubChem CID 98100488) has the molecular formula C13H20O2 and a molecular weight of 208.30 g/mol. Its IUPAC name is (Z)-1-[(4S)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]but-2-en-1-one.

Molecular Properties

Compound Name(Z)-1-[(4S)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]but-2-en-1-one
PubChem CID98100488
Molecular FormulaC13H20O2
Molecular Weight208.30 g/mol
Exact Mass208.15
IUPAC Name(Z)-1-[(4S)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]but-2-en-1-one
SMILESC/C=C\C(=O)C1=C(C)C[C@H](O)CC1(C)C
InChIInChI=1S/C13H20O2/c1-5-6-11(15)12-9(2)7-10(14)8-13(12,3)4/h5-6,10,14H,7-8H2,1-4H3/b6-5-/t10-/m0/s1
InChIKeyUPRXEFYRIACHQZ-OMMCCPJFSA-N
XLogP2.63
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.30
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (Z)-1-[(4S)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]but-2-en-1-one with MolForge

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Related Compounds

Capsanthin
CID 5281228
3-Hydroxy-beta-damascone
CID 6420999
Hydroxy-beta-cyclocitral
CID 25201359
Crocusatin C
CID 11105753
Triphasiaxanthin
CID 131752090
4-(3-Hydroxybutyl)-3,5,5-trimethylcyclohex-2-en-1-one
CID 118284
2-Cyclohexen-1-one, 3-(3-hydroxybutyl)-2,4,4-trimethyl-
CID 520295
9-cis-Capsanthin
CID 23258404
3-epi-Perforenone A
CID 639667
Litseahumulane B
CID 10988275
Litseahumulanes A
CID 11118053
Robinlin
CID 10397832

Frequently Asked Questions

What is the IUPAC name of (Z)-1-[(4S)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]but-2-en-1-one?
The IUPAC name of (Z)-1-[(4S)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]but-2-en-1-one (CID 98100488) is (Z)-1-[(4S)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]but-2-en-1-one.
What is the SMILES notation for (Z)-1-[(4S)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]but-2-en-1-one?
The canonical SMILES for (Z)-1-[(4S)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]but-2-en-1-one is C/C=C\C(=O)C1=C(C)C[C@H](O)CC1(C)C.
What is the InChIKey of (Z)-1-[(4S)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]but-2-en-1-one?
The InChIKey is UPRXEFYRIACHQZ-OMMCCPJFSA-N. The full InChI is InChI=1S/C13H20O2/c1-5-6-11(15)12-9(2)7-10(14)8-13(12,3)4/h5-6,10,14H,7-8H2,1-4H3/b6-5-/t10-/m0/s1.
What are the key properties of (Z)-1-[(4S)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]but-2-en-1-one?
(Z)-1-[(4S)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]but-2-en-1-one has a molecular weight of 208.30 g/mol, XLogP of 2.63, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-1-[(4S)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]but-2-en-1-one is sourced from PubChem (CID 98100488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).