3-methyl-1-(2,3,3-trimethylcyclohexen-1-yl)pent-1-en-4-yn-3-ol

C15H22O — CID 175497328

IUPAC3-methyl-1-(2,3,3-trimethylcyclohexen-1-yl)pent-1-en-4-yn-3-ol
SMILESC#CC(C)(O)C=CC1=C(C)C(C)(C)CCC1
InChIInChI=1S/C15H22O/c1-6-15(5,16)11-9-13-8-7-10-14(3,4)12(13)2/h1,9,11,16H,7-8,10H2,2-5H3
InChIKeyYDXDUKRZWQGTMX-UHFFFAOYSA-N
MW218.34 g/mol
LogP3.45
Rot. Bonds2

About 3-methyl-1-(2,3,3-trimethylcyclohexen-1-yl)pent-1-en-4-yn-3-ol

3-methyl-1-(2,3,3-trimethylcyclohexen-1-yl)pent-1-en-4-yn-3-ol (PubChem CID 175497328) has the molecular formula C15H22O and a molecular weight of 218.34 g/mol. Its IUPAC name is 3-methyl-1-(2,3,3-trimethylcyclohexen-1-yl)pent-1-en-4-yn-3-ol.

Molecular Properties

Compound Name3-methyl-1-(2,3,3-trimethylcyclohexen-1-yl)pent-1-en-4-yn-3-ol
PubChem CID175497328
Molecular FormulaC15H22O
Molecular Weight218.34 g/mol
Exact Mass218.17
IUPAC Name3-methyl-1-(2,3,3-trimethylcyclohexen-1-yl)pent-1-en-4-yn-3-ol
SMILESC#CC(C)(O)C=CC1=C(C)C(C)(C)CCC1
InChIInChI=1S/C15H22O/c1-6-15(5,16)11-9-13-8-7-10-14(3,4)12(13)2/h1,9,11,16H,7-8,10H2,2-5H3
InChIKeyYDXDUKRZWQGTMX-UHFFFAOYSA-N
XLogP3.45
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.34
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(Z)-3-methyl-1-(2,6,6-trimethylcyclohexen-1-yl)pent-1-en-4-yn-3-ol
CID 10632627
(E,3R)-3-methyl-1-(2,6,6-trimethylcyclohexen-1-yl)pent-1-en-4-yn-3-ol
CID 7312693
1-ethynyl-3-[(E)-3-hydroxy-3-methylpent-1-en-4-ynyl]-2,4,4-trimethylcyclohex-2-en-1-ol
CID 10901310
4-(2,3,3-trimethylcyclohexen-1-yl)but-3-en-2-one
CID 85385435
(Z,3R)-3-methyl-1-(2,6,6-trimethylcyclohexen-1-yl)hex-1-en-5-yn-3-ol
CID 98565733
3-methyl-5-phenyl-1-(2,6,6-trimethylcyclohexen-1-yl)pent-1-en-4-yn-3-ol
CID 85152034
(E)-3-methyl-4-(2,3,3-trimethylcyclohexen-1-yl)but-3-en-2-one
CID 15462329
(2E,4E,6E,8E)-3,7-dimethyl-9-(2,3,3-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenal
CID 10517214
(1E,3R)-3-methyl-1-(2,6,6-trimethylcyclohexen-1-yl)penta-1,4-dien-3-ol
CID 86310428
2-[(E)-3-(2-methoxypropan-2-yloxy)-3-methylpent-1-en-4-ynyl]-1,3,3-trimethylcyclohexene
CID 58077901
1-chloro-3-methyl-5-(2,6,6-trimethylcyclohexen-1-yl)penta-1,4-dien-3-ol
CID 90964728
[3-methyl-5-(2,3,3-trimethylcyclohexen-1-yl)penta-2,4-dienyl]-triphenylphosphanium
CID 85236634

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-(2,3,3-trimethylcyclohexen-1-yl)pent-1-en-4-yn-3-ol?
The IUPAC name of 3-methyl-1-(2,3,3-trimethylcyclohexen-1-yl)pent-1-en-4-yn-3-ol (CID 175497328) is 3-methyl-1-(2,3,3-trimethylcyclohexen-1-yl)pent-1-en-4-yn-3-ol.
What is the SMILES notation for 3-methyl-1-(2,3,3-trimethylcyclohexen-1-yl)pent-1-en-4-yn-3-ol?
The canonical SMILES for 3-methyl-1-(2,3,3-trimethylcyclohexen-1-yl)pent-1-en-4-yn-3-ol is C#CC(C)(O)C=CC1=C(C)C(C)(C)CCC1.
What is the InChIKey of 3-methyl-1-(2,3,3-trimethylcyclohexen-1-yl)pent-1-en-4-yn-3-ol?
The InChIKey is YDXDUKRZWQGTMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O/c1-6-15(5,16)11-9-13-8-7-10-14(3,4)12(13)2/h1,9,11,16H,7-8,10H2,2-5H3.
What are the key properties of 3-methyl-1-(2,3,3-trimethylcyclohexen-1-yl)pent-1-en-4-yn-3-ol?
3-methyl-1-(2,3,3-trimethylcyclohexen-1-yl)pent-1-en-4-yn-3-ol has a molecular weight of 218.34 g/mol, XLogP of 3.45, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-(2,3,3-trimethylcyclohexen-1-yl)pent-1-en-4-yn-3-ol is sourced from PubChem (CID 175497328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).