ethyl 4-(2-adamantylidene)but-2-enoate

C16H22O2 — CID 123602832

IUPACethyl 4-(2-adamantylidene)but-2-enoate
SMILESCCOC(=O)C=CC=C1C2CC3CC(C2)CC1C3
InChIInChI=1S/C16H22O2/c1-2-18-16(17)5-3-4-15-13-7-11-6-12(9-13)10-14(15)8-11/h3-5,11-14H,2,6-10H2,1H3/b5-3?,15-4-
InChIKeyWUQXRCCREHLGJA-CQUFHCSTSA-N
MW246.35 g/mol
LogP3.49
Rot. Bonds3

About ethyl 4-(2-adamantylidene)but-2-enoate

ethyl 4-(2-adamantylidene)but-2-enoate (PubChem CID 123602832) has the molecular formula C16H22O2 and a molecular weight of 246.35 g/mol. Its IUPAC name is ethyl 4-(2-adamantylidene)but-2-enoate.

Molecular Properties

Compound Nameethyl 4-(2-adamantylidene)but-2-enoate
PubChem CID123602832
Molecular FormulaC16H22O2
Molecular Weight246.35 g/mol
Exact Mass246.16
IUPAC Nameethyl 4-(2-adamantylidene)but-2-enoate
SMILESCCOC(=O)C=CC=C1C2CC3CC(C2)CC1C3
InChIInChI=1S/C16H22O2/c1-2-18-16(17)5-3-4-15-13-7-11-6-12(9-13)10-14(15)8-11/h3-5,11-14H,2,6-10H2,1H3/b5-3?,15-4-
InChIKeyWUQXRCCREHLGJA-CQUFHCSTSA-N
XLogP3.49
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.35
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

ethyl (E)-4-(4-hydroxycyclohexylidene)but-2-enoate
CID 100958566
(2E,4E)-6-ethoxy-6-oxohexa-2,4-dienoic acid
CID 15576075
diethyl (E)-(1,2,3,4-13C4)but-2-enedioate
CID 11298268
ethyl 2-(4-tricyclo[3.2.1.03,6]octanylidene)acetate
CID 139300913
6-O-ethyl 1-O-methyl (2E,4E)-hexa-2,4-dienedioate
CID 87458458
diethyl but-2-enedioate;4-ethoxy-4-oxobut-2-enoic acid
CID 158661687
ethyl (Z)-pent-2-enoate
CID 11332473
ethyl hepta-2,4-dienoate
CID 54483010
diethyl (Z)-but-2-enedioate;ethanol
CID 161113311
ethyl (E)-3-[(1S,2S)-2-methylcyclopropyl]prop-2-enoate
CID 101160794
(Z)-4-ethoxy-4-oxobut-2-enoic acid;gadolinium
CID 175407847
(E)-4-ethoxy-4-oxobut-2-enoic acid;zinc
CID 6450328

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(2-adamantylidene)but-2-enoate?
The IUPAC name of ethyl 4-(2-adamantylidene)but-2-enoate (CID 123602832) is ethyl 4-(2-adamantylidene)but-2-enoate.
What is the SMILES notation for ethyl 4-(2-adamantylidene)but-2-enoate?
The canonical SMILES for ethyl 4-(2-adamantylidene)but-2-enoate is CCOC(=O)C=CC=C1C2CC3CC(C2)CC1C3.
What is the InChIKey of ethyl 4-(2-adamantylidene)but-2-enoate?
The InChIKey is WUQXRCCREHLGJA-CQUFHCSTSA-N. The full InChI is InChI=1S/C16H22O2/c1-2-18-16(17)5-3-4-15-13-7-11-6-12(9-13)10-14(15)8-11/h3-5,11-14H,2,6-10H2,1H3/b5-3?,15-4-.
What are the key properties of ethyl 4-(2-adamantylidene)but-2-enoate?
ethyl 4-(2-adamantylidene)but-2-enoate has a molecular weight of 246.35 g/mol, XLogP of 3.49, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(2-adamantylidene)but-2-enoate is sourced from PubChem (CID 123602832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).