ethyl (Z)-3-ethyl-5-(1-hydroxy-2,2,6,6-tetramethylcyclohexyl)pent-2-en-4-ynoate

C19H30O3 — CID 90206733

IUPACethyl (Z)-3-ethyl-5-(1-hydroxy-2,2,6,6-tetramethylcyclohexyl)pent-2-en-4-ynoate
SMILESCCOC(=O)/C=C(\C#CC1(O)C(C)(C)CCCC1(C)C)CC
InChIInChI=1S/C19H30O3/c1-7-15(14-16(20)22-8-2)10-13-19(21)17(3,4)11-9-12-18(19,5)6/h14,21H,7-9,11-12H2,1-6H3/b15-14-
InChIKeyTYWWHXQXXSPSFB-PFONDFGASA-N
MW306.45 g/mol
LogP3.86
Rot. Bonds3

About ethyl (Z)-3-ethyl-5-(1-hydroxy-2,2,6,6-tetramethylcyclohexyl)pent-2-en-4-ynoate

ethyl (Z)-3-ethyl-5-(1-hydroxy-2,2,6,6-tetramethylcyclohexyl)pent-2-en-4-ynoate (PubChem CID 90206733) has the molecular formula C19H30O3 and a molecular weight of 306.45 g/mol. Its IUPAC name is ethyl (Z)-3-ethyl-5-(1-hydroxy-2,2,6,6-tetramethylcyclohexyl)pent-2-en-4-ynoate.

Molecular Properties

Compound Nameethyl (Z)-3-ethyl-5-(1-hydroxy-2,2,6,6-tetramethylcyclohexyl)pent-2-en-4-ynoate
PubChem CID90206733
Molecular FormulaC19H30O3
Molecular Weight306.45 g/mol
Exact Mass306.22
IUPAC Nameethyl (Z)-3-ethyl-5-(1-hydroxy-2,2,6,6-tetramethylcyclohexyl)pent-2-en-4-ynoate
SMILESCCOC(=O)/C=C(\C#CC1(O)C(C)(C)CCCC1(C)C)CC
InChIInChI=1S/C19H30O3/c1-7-15(14-16(20)22-8-2)10-13-19(21)17(3,4)11-9-12-18(19,5)6/h14,21H,7-9,11-12H2,1-6H3/b15-14-
InChIKeyTYWWHXQXXSPSFB-PFONDFGASA-N
XLogP3.86
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.45
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-(1-hydroxycyclobutyl)prop-2-ynoate
CID 15542532
ethyl (E)-3-(2,2,6,6-tetramethylcyclohexyl)prop-2-enoate
CID 140559738
diethyl 2,2-dimethylcyclopentane-1,1-dicarboxylate
CID 135041560
1-[8-(1-hydroxy-2,2,6,6-tetramethylcyclohexyl)octa-1,3,5,7-tetraynyl]-2,2,6,6-tetramethylcyclohexan-1-ol
CID 134884558
ethyl 3-ethyl-4,4-dimethylpent-2-enoate
CID 71421624
ethyl 3-(trifluoromethyl)pent-2-enoate
CID 76705621
ethyl (4E)-5-[(1R,2S,4aS,8aS)-2-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpenta-2,4-dienoate
CID 89201793
ethyl 3-[(6S)-2,2,6-trimethylcyclohexyl]prop-2-enoate
CID 54446922
ethyl (E)-5-(1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl)-3-(trifluoromethyl)pent-2-en-4-ynoate
CID 86713140
ethyl 3,4-diamino-4-oxobut-2-enoate
CID 73191610
ethyl 3-hydroxybut-2-enoate
CID 54692957
ethyl (Z)-3-amino-4-cyclopentylbut-2-enoate
CID 118440779

Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-3-ethyl-5-(1-hydroxy-2,2,6,6-tetramethylcyclohexyl)pent-2-en-4-ynoate?
The IUPAC name of ethyl (Z)-3-ethyl-5-(1-hydroxy-2,2,6,6-tetramethylcyclohexyl)pent-2-en-4-ynoate (CID 90206733) is ethyl (Z)-3-ethyl-5-(1-hydroxy-2,2,6,6-tetramethylcyclohexyl)pent-2-en-4-ynoate.
What is the SMILES notation for ethyl (Z)-3-ethyl-5-(1-hydroxy-2,2,6,6-tetramethylcyclohexyl)pent-2-en-4-ynoate?
The canonical SMILES for ethyl (Z)-3-ethyl-5-(1-hydroxy-2,2,6,6-tetramethylcyclohexyl)pent-2-en-4-ynoate is CCOC(=O)/C=C(\C#CC1(O)C(C)(C)CCCC1(C)C)CC.
What is the InChIKey of ethyl (Z)-3-ethyl-5-(1-hydroxy-2,2,6,6-tetramethylcyclohexyl)pent-2-en-4-ynoate?
The InChIKey is TYWWHXQXXSPSFB-PFONDFGASA-N. The full InChI is InChI=1S/C19H30O3/c1-7-15(14-16(20)22-8-2)10-13-19(21)17(3,4)11-9-12-18(19,5)6/h14,21H,7-9,11-12H2,1-6H3/b15-14-.
What are the key properties of ethyl (Z)-3-ethyl-5-(1-hydroxy-2,2,6,6-tetramethylcyclohexyl)pent-2-en-4-ynoate?
ethyl (Z)-3-ethyl-5-(1-hydroxy-2,2,6,6-tetramethylcyclohexyl)pent-2-en-4-ynoate has a molecular weight of 306.45 g/mol, XLogP of 3.86, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-3-ethyl-5-(1-hydroxy-2,2,6,6-tetramethylcyclohexyl)pent-2-en-4-ynoate is sourced from PubChem (CID 90206733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).