(E)-2-(3,5-dimethyl-1-adamantyl)but-2-enoic acid

C16H24O2 — CID 141297619

IUPAC(E)-2-(3,5-dimethyl-1-adamantyl)but-2-enoic acid
SMILESC/C=C(/C(=O)O)C12CC3CC(C)(CC(C)(C3)C1)C2
InChIInChI=1S/C16H24O2/c1-4-12(13(17)18)16-7-11-5-14(2,9-16)8-15(3,6-11)10-16/h4,11H,5-10H2,1-3H3,(H,17,18)/b12-4-
InChIKeyHDEZRQPVOKOXPI-QCDXTXTGSA-N
MW248.37 g/mol
LogP4.01
Rot. Bonds2

About (E)-2-(3,5-dimethyl-1-adamantyl)but-2-enoic acid

(E)-2-(3,5-dimethyl-1-adamantyl)but-2-enoic acid (PubChem CID 141297619) has the molecular formula C16H24O2 and a molecular weight of 248.37 g/mol. Its IUPAC name is (E)-2-(3,5-dimethyl-1-adamantyl)but-2-enoic acid.

Molecular Properties

Compound Name(E)-2-(3,5-dimethyl-1-adamantyl)but-2-enoic acid
PubChem CID141297619
Molecular FormulaC16H24O2
Molecular Weight248.37 g/mol
Exact Mass248.18
IUPAC Name(E)-2-(3,5-dimethyl-1-adamantyl)but-2-enoic acid
SMILESC/C=C(/C(=O)O)C12CC3CC(C)(CC(C)(C3)C1)C2
InChIInChI=1S/C16H24O2/c1-4-12(13(17)18)16-7-11-5-14(2,9-16)8-15(3,6-11)10-16/h4,11H,5-10H2,1-3H3,(H,17,18)/b12-4-
InChIKeyHDEZRQPVOKOXPI-QCDXTXTGSA-N
XLogP4.01
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.37
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-(3-ethyl-1-adamantyl)but-2-enoic acid
CID 91007804
(3R,5S)-3,5-dimethyl-N-propan-2-yladamantane-1-carboxamide
CID 92532292
(1R,3R,5R,7S)-3-bromo-5-methyladamantane-1-carboxylic acid
CID 98043055
(3R,5S)-3,5-dimethyl-N-prop-2-enyladamantane-1-carboxamide
CID 97170508
bis(1,3,5,7-tetramethyladamantane);1,3,5-trimethyladamantane
CID 158906766
3-cyclopropyl-1-(3,5-dimethyl-1-adamantyl)propan-1-one
CID 79986938
1-(3,5-dimethyl-1-adamantyl)pent-4-yn-1-one
CID 79986474
(3,5-dimethyl-1-adamantyl)-(3,5-dimethylpiperazin-1-yl)methanone
CID 119564263
(3R,5R)-3,5-dimethyl-N-propyladamantane-1-carboxamide
CID 98075814
N'-ethyl-3,5-dimethyladamantane-1-carboximidamide
CID 79986725
N-[[1-(hydroxymethyl)cyclopropyl]methyl]-3,5-dimethyladamantane-1-carboxamide
CID 80718925
(2R)-2-[(3,5-dimethyladamantane-1-carbonyl)amino]-3-hydroxypropanoic acid
CID 80752979

Frequently Asked Questions

What is the IUPAC name of (E)-2-(3,5-dimethyl-1-adamantyl)but-2-enoic acid?
The IUPAC name of (E)-2-(3,5-dimethyl-1-adamantyl)but-2-enoic acid (CID 141297619) is (E)-2-(3,5-dimethyl-1-adamantyl)but-2-enoic acid.
What is the SMILES notation for (E)-2-(3,5-dimethyl-1-adamantyl)but-2-enoic acid?
The canonical SMILES for (E)-2-(3,5-dimethyl-1-adamantyl)but-2-enoic acid is C/C=C(/C(=O)O)C12CC3CC(C)(CC(C)(C3)C1)C2.
What is the InChIKey of (E)-2-(3,5-dimethyl-1-adamantyl)but-2-enoic acid?
The InChIKey is HDEZRQPVOKOXPI-QCDXTXTGSA-N. The full InChI is InChI=1S/C16H24O2/c1-4-12(13(17)18)16-7-11-5-14(2,9-16)8-15(3,6-11)10-16/h4,11H,5-10H2,1-3H3,(H,17,18)/b12-4-.
What are the key properties of (E)-2-(3,5-dimethyl-1-adamantyl)but-2-enoic acid?
(E)-2-(3,5-dimethyl-1-adamantyl)but-2-enoic acid has a molecular weight of 248.37 g/mol, XLogP of 4.01, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(3,5-dimethyl-1-adamantyl)but-2-enoic acid is sourced from PubChem (CID 141297619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).