4-(3,3-dimethylbut-1-ynyl)-5-ethyl-3,5-dimethylcyclohex-3-en-1-ol;ethane

C18H32O — CID 143293007

IUPAC4-(3,3-dimethylbut-1-ynyl)-5-ethyl-3,5-dimethylcyclohex-3-en-1-ol;ethane
SMILESCC.CCC1(C)CC(O)CC(C)=C1C#CC(C)(C)C
InChIInChI=1S/C16H26O.C2H6/c1-7-16(6)11-13(17)10-12(2)14(16)8-9-15(3,4)5;1-2/h13,17H,7,10-11H2,1-6H3;1-2H3
InChIKeyNUSFQMJHAGIDNS-UHFFFAOYSA-N
MW264.45 g/mol
LogP4.95
Rot. Bonds1

About 4-(3,3-dimethylbut-1-ynyl)-5-ethyl-3,5-dimethylcyclohex-3-en-1-ol;ethane

4-(3,3-dimethylbut-1-ynyl)-5-ethyl-3,5-dimethylcyclohex-3-en-1-ol;ethane (PubChem CID 143293007) has the molecular formula C18H32O and a molecular weight of 264.45 g/mol. Its IUPAC name is 4-(3,3-dimethylbut-1-ynyl)-5-ethyl-3,5-dimethylcyclohex-3-en-1-ol;ethane.

Molecular Properties

Compound Name4-(3,3-dimethylbut-1-ynyl)-5-ethyl-3,5-dimethylcyclohex-3-en-1-ol;ethane
PubChem CID143293007
Molecular FormulaC18H32O
Molecular Weight264.45 g/mol
Exact Mass264.25
IUPAC Name4-(3,3-dimethylbut-1-ynyl)-5-ethyl-3,5-dimethylcyclohex-3-en-1-ol;ethane
SMILESCC.CCC1(C)CC(O)CC(C)=C1C#CC(C)(C)C
InChIInChI=1S/C16H26O.C2H6/c1-7-16(6)11-13(17)10-12(2)14(16)8-9-15(3,4)5;1-2/h13,17H,7,10-11H2,1-6H3;1-2H3
InChIKeyNUSFQMJHAGIDNS-UHFFFAOYSA-N
XLogP4.95
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.45
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 4-(3,3-dimethylbut-1-ynyl)-5-ethyl-3,5-dimethylcyclohex-3-en-1-ol;ethane with MolForge

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Launch Full Analysis

Related Compounds

Diatoxanthin
CID 6440986
Alloxanthin
CID 6443740
Manixanthin
CID 12305997
(1~{R})-3,5,5-trimethyl-4-[(3~{E},5~{E},7~{E},9~{E},11~{E},13~{E},15~{E},17~{E})-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexen-1-yl)octadeca-3,5,7,9,11,13,15,17-octaen-1-ynyl]cyclohex-3-en-1-ol
CID 21778309
7,8-Dehydro-beta-micropteroxanthin
CID 131752385
4-(3-Hydroxybutyn-1-yl)-3,5,5-trimethylcyclohex-3-en-1-ol
CID 3015541
3-Hydroxy-7,8-didehydro-beta-ionone
CID 6430825
(1R)-3,5,5-trimethyl-4-[(3E,5E,7E,9E,11E,13E,15E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)octadeca-3,5,7,9,11,13,15-heptaen-1,17-diynyl]cyclohex-3-en-1-ol
CID 162978209
(1R)-3,4,5,5-tetramethylcyclohex-3-en-1-ol
CID 54504874
(1S,4E,8E,12E)-2,2,5,9,13-pentamethylcyclopentadeca-4,8,12-trien-1-ol
CID 86289955
(1S)-4-[(3S)-3-hydroxybut-1-ynyl]-3,5,5-trimethylcyclohex-3-en-1-ol
CID 92467549
(1R)-4-[(1E,3E,5E,7E,9E,11E,13E,15E)-18-[(4S)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15-octaen-17-ynyl]-3,5,5-trimethylcyclohex-3-en-1-ol
CID 162943842

Frequently Asked Questions

What is the IUPAC name of 4-(3,3-dimethylbut-1-ynyl)-5-ethyl-3,5-dimethylcyclohex-3-en-1-ol;ethane?
The IUPAC name of 4-(3,3-dimethylbut-1-ynyl)-5-ethyl-3,5-dimethylcyclohex-3-en-1-ol;ethane (CID 143293007) is 4-(3,3-dimethylbut-1-ynyl)-5-ethyl-3,5-dimethylcyclohex-3-en-1-ol;ethane.
What is the SMILES notation for 4-(3,3-dimethylbut-1-ynyl)-5-ethyl-3,5-dimethylcyclohex-3-en-1-ol;ethane?
The canonical SMILES for 4-(3,3-dimethylbut-1-ynyl)-5-ethyl-3,5-dimethylcyclohex-3-en-1-ol;ethane is CC.CCC1(C)CC(O)CC(C)=C1C#CC(C)(C)C.
What is the InChIKey of 4-(3,3-dimethylbut-1-ynyl)-5-ethyl-3,5-dimethylcyclohex-3-en-1-ol;ethane?
The InChIKey is NUSFQMJHAGIDNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26O.C2H6/c1-7-16(6)11-13(17)10-12(2)14(16)8-9-15(3,4)5;1-2/h13,17H,7,10-11H2,1-6H3;1-2H3.
What are the key properties of 4-(3,3-dimethylbut-1-ynyl)-5-ethyl-3,5-dimethylcyclohex-3-en-1-ol;ethane?
4-(3,3-dimethylbut-1-ynyl)-5-ethyl-3,5-dimethylcyclohex-3-en-1-ol;ethane has a molecular weight of 264.45 g/mol, XLogP of 4.95, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,3-dimethylbut-1-ynyl)-5-ethyl-3,5-dimethylcyclohex-3-en-1-ol;ethane is sourced from PubChem (CID 143293007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).