ethyl (E)-3-[(6S)-6-(hydroxymethyl)-4,5,5-trimethyl-1-bicyclo[2.1.1]hexanyl]prop-2-enoate

C15H24O3 — CID 140571192

IUPACethyl (E)-3-[(6S)-6-(hydroxymethyl)-4,5,5-trimethyl-1-bicyclo[2.1.1]hexanyl]prop-2-enoate
SMILESCCOC(=O)/C=C/C12CCC(C)([C@@H]1CO)C2(C)C
InChIInChI=1S/C15H24O3/c1-5-18-12(17)6-7-15-9-8-14(4,11(15)10-16)13(15,2)3/h6-7,11,16H,5,8-10H2,1-4H3/b7-6+/t11-,14?,15?/m0/s1
InChIKeyPIEOWGDYGOYUJY-VYGBASKVSA-N
MW252.35 g/mol
LogP2.54
Rot. Bonds4

About ethyl (E)-3-[(6S)-6-(hydroxymethyl)-4,5,5-trimethyl-1-bicyclo[2.1.1]hexanyl]prop-2-enoate

ethyl (E)-3-[(6S)-6-(hydroxymethyl)-4,5,5-trimethyl-1-bicyclo[2.1.1]hexanyl]prop-2-enoate (PubChem CID 140571192) has the molecular formula C15H24O3 and a molecular weight of 252.35 g/mol. Its IUPAC name is ethyl (E)-3-[(6S)-6-(hydroxymethyl)-4,5,5-trimethyl-1-bicyclo[2.1.1]hexanyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[(6S)-6-(hydroxymethyl)-4,5,5-trimethyl-1-bicyclo[2.1.1]hexanyl]prop-2-enoate
PubChem CID140571192
Molecular FormulaC15H24O3
Molecular Weight252.35 g/mol
Exact Mass252.17
IUPAC Nameethyl (E)-3-[(6S)-6-(hydroxymethyl)-4,5,5-trimethyl-1-bicyclo[2.1.1]hexanyl]prop-2-enoate
SMILESCCOC(=O)/C=C/C12CCC(C)([C@@H]1CO)C2(C)C
InChIInChI=1S/C15H24O3/c1-5-18-12(17)6-7-15-9-8-14(4,11(15)10-16)13(15,2)3/h6-7,11,16H,5,8-10H2,1-4H3/b7-6+/t11-,14?,15?/m0/s1
InChIKeyPIEOWGDYGOYUJY-VYGBASKVSA-N
XLogP2.54
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.35
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze ethyl (E)-3-[(6S)-6-(hydroxymethyl)-4,5,5-trimethyl-1-bicyclo[2.1.1]hexanyl]prop-2-enoate with MolForge

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Related Compounds

diethyl (Z)-but-2-enedioate;ethanol
CID 161113311
diethyl (E)-(1,2,3,4-13C4)but-2-enedioate
CID 11298268
ethyl (E)-3-(2,2,6,6-tetramethylcyclohexyl)prop-2-enoate
CID 140559738
ethyl (E)-5-hydroxypent-2-enoate
CID 13062577
ethyl (Z)-4-amino-4-oxobut-2-enoate
CID 87434500
diethyl (2E,5E)-4-oxohepta-2,5-dienedioate
CID 10922203
ethyl (E)-3-[(4S,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate
CID 53342470
ethyl (E)-3-[(4S,5R)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate
CID 14684127
4-O-[[amino-(1-methylcyclopropyl)methylidene]amino] 1-O-ethyl (E)-but-2-enedioate
CID 174076797
ethyl (E)-3-[(4R,5R)-5-[(E)-3-ethoxy-3-oxoprop-1-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate
CID 10913537
ethyl 3-(2,2-difluorocyclopropyl)prop-2-enoate
CID 118364434
ethyl 3-[(6S)-2,2,6-trimethylcyclohexyl]prop-2-enoate
CID 54446922

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-[(6S)-6-(hydroxymethyl)-4,5,5-trimethyl-1-bicyclo[2.1.1]hexanyl]prop-2-enoate?
The IUPAC name of ethyl (E)-3-[(6S)-6-(hydroxymethyl)-4,5,5-trimethyl-1-bicyclo[2.1.1]hexanyl]prop-2-enoate (CID 140571192) is ethyl (E)-3-[(6S)-6-(hydroxymethyl)-4,5,5-trimethyl-1-bicyclo[2.1.1]hexanyl]prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-[(6S)-6-(hydroxymethyl)-4,5,5-trimethyl-1-bicyclo[2.1.1]hexanyl]prop-2-enoate?
The canonical SMILES for ethyl (E)-3-[(6S)-6-(hydroxymethyl)-4,5,5-trimethyl-1-bicyclo[2.1.1]hexanyl]prop-2-enoate is CCOC(=O)/C=C/C12CCC(C)([C@@H]1CO)C2(C)C.
What is the InChIKey of ethyl (E)-3-[(6S)-6-(hydroxymethyl)-4,5,5-trimethyl-1-bicyclo[2.1.1]hexanyl]prop-2-enoate?
The InChIKey is PIEOWGDYGOYUJY-VYGBASKVSA-N. The full InChI is InChI=1S/C15H24O3/c1-5-18-12(17)6-7-15-9-8-14(4,11(15)10-16)13(15,2)3/h6-7,11,16H,5,8-10H2,1-4H3/b7-6+/t11-,14?,15?/m0/s1.
What are the key properties of ethyl (E)-3-[(6S)-6-(hydroxymethyl)-4,5,5-trimethyl-1-bicyclo[2.1.1]hexanyl]prop-2-enoate?
ethyl (E)-3-[(6S)-6-(hydroxymethyl)-4,5,5-trimethyl-1-bicyclo[2.1.1]hexanyl]prop-2-enoate has a molecular weight of 252.35 g/mol, XLogP of 2.54, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[(6S)-6-(hydroxymethyl)-4,5,5-trimethyl-1-bicyclo[2.1.1]hexanyl]prop-2-enoate is sourced from PubChem (CID 140571192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).