2-butyl-4-prop-2-enoyloxyadamantane-1-carboxylic acid

C18H26O4 — CID 175490543

IUPAC2-butyl-4-prop-2-enoyloxyadamantane-1-carboxylic acid
SMILESC=CC(=O)OC1C2CC3CC1C(CCCC)C(C(=O)O)(C3)C2
InChIInChI=1S/C18H26O4/c1-3-5-6-14-13-8-11-7-12(16(13)22-15(19)4-2)10-18(14,9-11)17(20)21/h4,11-14,16H,2-3,5-10H2,1H3,(H,20,21)
InChIKeyQFEKJZHZSCTIDG-UHFFFAOYSA-N
MW306.40 g/mol
LogP3.41
Rot. Bonds6

About 2-butyl-4-prop-2-enoyloxyadamantane-1-carboxylic acid

2-butyl-4-prop-2-enoyloxyadamantane-1-carboxylic acid (PubChem CID 175490543) has the molecular formula C18H26O4 and a molecular weight of 306.40 g/mol. Its IUPAC name is 2-butyl-4-prop-2-enoyloxyadamantane-1-carboxylic acid.

Molecular Properties

Compound Name2-butyl-4-prop-2-enoyloxyadamantane-1-carboxylic acid
PubChem CID175490543
Molecular FormulaC18H26O4
Molecular Weight306.40 g/mol
Exact Mass306.18
IUPAC Name2-butyl-4-prop-2-enoyloxyadamantane-1-carboxylic acid
SMILESC=CC(=O)OC1C2CC3CC1C(CCCC)C(C(=O)O)(C3)C2
InChIInChI=1S/C18H26O4/c1-3-5-6-14-13-8-11-7-12(16(13)22-15(19)4-2)10-18(14,9-11)17(20)21/h4,11-14,16H,2-3,5-10H2,1H3,(H,20,21)
InChIKeyQFEKJZHZSCTIDG-UHFFFAOYSA-N
XLogP3.41
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.40
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(5-hydroxy-2-adamantyl) prop-2-enoate
CID 22986497
(4-butyl-3,3-dimethylcyclopentyl) prop-2-enoate
CID 129100429
(2-ethyl-1-adamantyl) prop-2-enoate
CID 66603448
(3-butyloxiran-2-yl) prop-2-enoate
CID 22415913
(5-methyl-4-tricyclo[5.3.1.13,9]dodecanyl) prop-2-enoate
CID 130312887
[1-(2-methoxybutyl)-2-adamantyl] prop-2-enoate
CID 66623733
[(1S,4S)-4-ethyl-2,2,3,3-tetramethylcyclopentyl] prop-2-enoate
CID 174020370
2-[(2S,5S,7S)-2-ethyl-1-adamantyl]prop-2-enoic acid
CID 124567084
trans-(3R,5R)-1,3,5-trihydroxy-4-prop-2-enoyloxycyclohexane-1-carboxylic acid
CID 166881081
[(2R,4S,6R)-2-(iodomethyl)-6-tridecyloxan-4-yl] prop-2-enoate
CID 132566052
ethane;(2-methyl-1-adamantyl) prop-2-enoate
CID 174890860
(4-decoxycyclohexyl) prop-2-enoate
CID 141237314

Frequently Asked Questions

What is the IUPAC name of 2-butyl-4-prop-2-enoyloxyadamantane-1-carboxylic acid?
The IUPAC name of 2-butyl-4-prop-2-enoyloxyadamantane-1-carboxylic acid (CID 175490543) is 2-butyl-4-prop-2-enoyloxyadamantane-1-carboxylic acid.
What is the SMILES notation for 2-butyl-4-prop-2-enoyloxyadamantane-1-carboxylic acid?
The canonical SMILES for 2-butyl-4-prop-2-enoyloxyadamantane-1-carboxylic acid is C=CC(=O)OC1C2CC3CC1C(CCCC)C(C(=O)O)(C3)C2.
What is the InChIKey of 2-butyl-4-prop-2-enoyloxyadamantane-1-carboxylic acid?
The InChIKey is QFEKJZHZSCTIDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26O4/c1-3-5-6-14-13-8-11-7-12(16(13)22-15(19)4-2)10-18(14,9-11)17(20)21/h4,11-14,16H,2-3,5-10H2,1H3,(H,20,21).
What are the key properties of 2-butyl-4-prop-2-enoyloxyadamantane-1-carboxylic acid?
2-butyl-4-prop-2-enoyloxyadamantane-1-carboxylic acid has a molecular weight of 306.40 g/mol, XLogP of 3.41, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-4-prop-2-enoyloxyadamantane-1-carboxylic acid is sourced from PubChem (CID 175490543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).