4-but-1-en-3-ynyl-3,5,5-trimethylcyclohex-3-en-1-ol

C13H18O — CID 57372420

IUPAC4-but-1-en-3-ynyl-3,5,5-trimethylcyclohex-3-en-1-ol
SMILESC#CC=CC1=C(C)CC(O)CC1(C)C
InChIInChI=1S/C13H18O/c1-5-6-7-12-10(2)8-11(14)9-13(12,3)4/h1,6-7,11,14H,8-9H2,2-4H3
InChIKeyIKXCNHQNKOWEDJ-UHFFFAOYSA-N
MW190.29 g/mol
LogP2.67
Rot. Bonds1

About 4-but-1-en-3-ynyl-3,5,5-trimethylcyclohex-3-en-1-ol

4-but-1-en-3-ynyl-3,5,5-trimethylcyclohex-3-en-1-ol (PubChem CID 57372420) has the molecular formula C13H18O and a molecular weight of 190.29 g/mol. Its IUPAC name is 4-but-1-en-3-ynyl-3,5,5-trimethylcyclohex-3-en-1-ol.

Molecular Properties

Compound Name4-but-1-en-3-ynyl-3,5,5-trimethylcyclohex-3-en-1-ol
PubChem CID57372420
Molecular FormulaC13H18O
Molecular Weight190.29 g/mol
Exact Mass190.14
IUPAC Name4-but-1-en-3-ynyl-3,5,5-trimethylcyclohex-3-en-1-ol
SMILESC#CC=CC1=C(C)CC(O)CC1(C)C
InChIInChI=1S/C13H18O/c1-5-6-7-12-10(2)8-11(14)9-13(12,3)4/h1,6-7,11,14H,8-9H2,2-4H3
InChIKeyIKXCNHQNKOWEDJ-UHFFFAOYSA-N
XLogP2.67
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.29
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

ethane;3,5,5-trimethyl-4-[(E)-prop-1-enyl]cyclohex-3-en-1-ol
CID 144746862
(1R)-4-[(1E,3Z,5E,7Z,9E,11Z,13E,15Z,17E)-18-[(4R)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethylcyclohex-3-en-1-ol
CID 21159705
4-(3,7,12,16,20,24-hexamethylpentacosa-1,3,5,7,9,11,13,15,17,19,21,23-dodecaenyl)-3,5,5-trimethylcyclohex-3-en-1-ol
CID 155908461
4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E,19Z,21Z)-3,7,12,16,20,24-hexamethylpentacosa-1,3,5,7,9,11,13,15,17,19,21,23-dodecaenyl]-3,5,5-trimethylcyclohex-3-en-1-ol
CID 101480823
ethene;4-[(1E,3E,5E,7E,9E,11E,13E,15Z,17E)-18-(4-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethylcyclohex-3-en-1-ol
CID 157488315
(1R)-4-(3-hydroxypenta-1,2,4-trienyl)-3,5,5-trimethylcyclohex-3-en-1-ol
CID 88614038
4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-20-(4-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-3,7,12,16-tetramethylicosa-1,3,5,7,9,11,13,15,17-nonaen-19-ynyl]-3,5,5-trimethylcyclohex-3-en-1-ol
CID 11330803
(2E,4E,6E,8Z)-9-[(4S)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]-3,7-dimethylnona-2,4,6,8-tetraenal
CID 124934186
(1R)-4-[(1E,3E,5E,7E)-3,7-dimethyldeca-1,3,5,7,9-pentaenyl]-3,5,5-trimethylcyclohex-3-en-1-ol
CID 122174101
13-(4-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-2,7,11-trimethyltrideca-2,4,6,8,10,12-hexaenal
CID 72745545
(1R)-3,5,5-trimethyl-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-[(4R)-2,4,6,6-tetramethylcyclohexen-1-yl]octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-3-en-1-ol
CID 58776156
(2Z,4E,6E,8E)-9-[(4S)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]-3,7-dimethylnona-2,4,6,8-tetraenoic acid
CID 11109886

Frequently Asked Questions

What is the IUPAC name of 4-but-1-en-3-ynyl-3,5,5-trimethylcyclohex-3-en-1-ol?
The IUPAC name of 4-but-1-en-3-ynyl-3,5,5-trimethylcyclohex-3-en-1-ol (CID 57372420) is 4-but-1-en-3-ynyl-3,5,5-trimethylcyclohex-3-en-1-ol.
What is the SMILES notation for 4-but-1-en-3-ynyl-3,5,5-trimethylcyclohex-3-en-1-ol?
The canonical SMILES for 4-but-1-en-3-ynyl-3,5,5-trimethylcyclohex-3-en-1-ol is C#CC=CC1=C(C)CC(O)CC1(C)C.
What is the InChIKey of 4-but-1-en-3-ynyl-3,5,5-trimethylcyclohex-3-en-1-ol?
The InChIKey is IKXCNHQNKOWEDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O/c1-5-6-7-12-10(2)8-11(14)9-13(12,3)4/h1,6-7,11,14H,8-9H2,2-4H3.
What are the key properties of 4-but-1-en-3-ynyl-3,5,5-trimethylcyclohex-3-en-1-ol?
4-but-1-en-3-ynyl-3,5,5-trimethylcyclohex-3-en-1-ol has a molecular weight of 190.29 g/mol, XLogP of 2.67, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-but-1-en-3-ynyl-3,5,5-trimethylcyclohex-3-en-1-ol is sourced from PubChem (CID 57372420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).