4-[(E)-3-hydroxybut-1-enyl]-3,3,5-trimethylcyclohexan-1-one

C13H22O2 — CID 15624539

IUPAC4-[(E)-3-hydroxybut-1-enyl]-3,3,5-trimethylcyclohexan-1-one
SMILESCC(O)/C=C/C1C(C)CC(=O)CC1(C)C
InChIInChI=1S/C13H22O2/c1-9-7-11(15)8-13(3,4)12(9)6-5-10(2)14/h5-6,9-10,12,14H,7-8H2,1-4H3/b6-5+
InChIKeyWFSOPDPEWLYCRX-AATRIKPKSA-N
MW210.32 g/mol
LogP2.56
Rot. Bonds2

About 4-[(E)-3-hydroxybut-1-enyl]-3,3,5-trimethylcyclohexan-1-one

4-[(E)-3-hydroxybut-1-enyl]-3,3,5-trimethylcyclohexan-1-one (PubChem CID 15624539) has the molecular formula C13H22O2 and a molecular weight of 210.32 g/mol. Its IUPAC name is 4-[(E)-3-hydroxybut-1-enyl]-3,3,5-trimethylcyclohexan-1-one.

Molecular Properties

Compound Name4-[(E)-3-hydroxybut-1-enyl]-3,3,5-trimethylcyclohexan-1-one
PubChem CID15624539
Molecular FormulaC13H22O2
Molecular Weight210.32 g/mol
Exact Mass210.16
IUPAC Name4-[(E)-3-hydroxybut-1-enyl]-3,3,5-trimethylcyclohexan-1-one
SMILESCC(O)/C=C/C1C(C)CC(=O)CC1(C)C
InChIInChI=1S/C13H22O2/c1-9-7-11(15)8-13(3,4)12(9)6-5-10(2)14/h5-6,9-10,12,14H,7-8H2,1-4H3/b6-5+
InChIKeyWFSOPDPEWLYCRX-AATRIKPKSA-N
XLogP2.56
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.32
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-Oxo-alpha-ionol
CID 5370052
(6R,7E,9R)-9-Hydroxy-4,7-megastigmadien-3-one
CID 13857510
(3R,4S,5R)-4-hydroxy-4-[(E,3R)-3-hydroxybut-1-enyl]-3-(hydroxymethyl)-3,5-dimethylcyclohexan-1-one
CID 101362067
CID 520684
CID 520684
4,5-Dihydroblumenol
CID 21630916
4-Hydroxy-4-[(E)-3-hydroxybut-1-enyl]-3,3,5-trimethylcyclohexan-1-one
CID 23136584
(4aS,5R,8aS)-5-[(E)-5-hydroxy-3-methylpent-3-enyl]-1,1,4a-trimethyl-6-methylidene-3,4,5,7,8,8a-hexahydronaphthalen-2-one
CID 15227425
(4S)-4-hydroxy-4-[(E,3R)-3-hydroxybut-1-enyl]-3,3,5-trimethylcyclohexan-1-one
CID 15847407
(7E,6R,9S)-9-hydroxy-4,7-megastigmadien-3-one
CID 21630891
(4aR,8R,8aR)-8-[(E)-5-hydroxy-3-methylpent-3-enyl]-4,4,8a-trimethyl-7-methylidene-1,3,4a,5,6,8-hexahydronaphthalen-2-one
CID 101589125
(4S)-4-[(E,3R)-3-hydroxybut-1-enyl]-3,5,5-trimethylcyclohex-2-en-1-one
CID 124355562
(E,5R,8S)-8-hydroxy-5-propan-2-ylnon-6-en-2-one
CID 162892243

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-3-hydroxybut-1-enyl]-3,3,5-trimethylcyclohexan-1-one?
The IUPAC name of 4-[(E)-3-hydroxybut-1-enyl]-3,3,5-trimethylcyclohexan-1-one (CID 15624539) is 4-[(E)-3-hydroxybut-1-enyl]-3,3,5-trimethylcyclohexan-1-one.
What is the SMILES notation for 4-[(E)-3-hydroxybut-1-enyl]-3,3,5-trimethylcyclohexan-1-one?
The canonical SMILES for 4-[(E)-3-hydroxybut-1-enyl]-3,3,5-trimethylcyclohexan-1-one is CC(O)/C=C/C1C(C)CC(=O)CC1(C)C.
What is the InChIKey of 4-[(E)-3-hydroxybut-1-enyl]-3,3,5-trimethylcyclohexan-1-one?
The InChIKey is WFSOPDPEWLYCRX-AATRIKPKSA-N. The full InChI is InChI=1S/C13H22O2/c1-9-7-11(15)8-13(3,4)12(9)6-5-10(2)14/h5-6,9-10,12,14H,7-8H2,1-4H3/b6-5+.
What are the key properties of 4-[(E)-3-hydroxybut-1-enyl]-3,3,5-trimethylcyclohexan-1-one?
4-[(E)-3-hydroxybut-1-enyl]-3,3,5-trimethylcyclohexan-1-one has a molecular weight of 210.32 g/mol, XLogP of 2.56, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-3-hydroxybut-1-enyl]-3,3,5-trimethylcyclohexan-1-one is sourced from PubChem (CID 15624539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).