2-(1-adamantylmethyl)-3-(2-hydroxyethoxy)prop-2-enoic acid

C16H24O4 — CID 71253034

IUPAC2-(1-adamantylmethyl)-3-(2-hydroxyethoxy)prop-2-enoic acid
SMILESO=C(O)C(=COCCO)CC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C16H24O4/c17-1-2-20-10-14(15(18)19)9-16-6-11-3-12(7-16)5-13(4-11)8-16/h10-13,17H,1-9H2,(H,18,19)
InChIKeyHOQQQWLPMHFSOB-UHFFFAOYSA-N
MW280.36 g/mol
LogP2.57
Rot. Bonds6

About 2-(1-adamantylmethyl)-3-(2-hydroxyethoxy)prop-2-enoic acid

2-(1-adamantylmethyl)-3-(2-hydroxyethoxy)prop-2-enoic acid (PubChem CID 71253034) has the molecular formula C16H24O4 and a molecular weight of 280.36 g/mol. Its IUPAC name is 2-(1-adamantylmethyl)-3-(2-hydroxyethoxy)prop-2-enoic acid.

Molecular Properties

Compound Name2-(1-adamantylmethyl)-3-(2-hydroxyethoxy)prop-2-enoic acid
PubChem CID71253034
Molecular FormulaC16H24O4
Molecular Weight280.36 g/mol
Exact Mass280.17
IUPAC Name2-(1-adamantylmethyl)-3-(2-hydroxyethoxy)prop-2-enoic acid
SMILESO=C(O)C(=COCCO)CC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C16H24O4/c17-1-2-20-10-14(15(18)19)9-16-6-11-3-12(7-16)5-13(4-11)8-16/h10-13,17H,1-9H2,(H,18,19)
InChIKeyHOQQQWLPMHFSOB-UHFFFAOYSA-N
XLogP2.57
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.36
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(1-adamantylmethyl)-3-(2-hydroxyethoxy)prop-2-enoic acid?
The IUPAC name of 2-(1-adamantylmethyl)-3-(2-hydroxyethoxy)prop-2-enoic acid (CID 71253034) is 2-(1-adamantylmethyl)-3-(2-hydroxyethoxy)prop-2-enoic acid.
What is the SMILES notation for 2-(1-adamantylmethyl)-3-(2-hydroxyethoxy)prop-2-enoic acid?
The canonical SMILES for 2-(1-adamantylmethyl)-3-(2-hydroxyethoxy)prop-2-enoic acid is O=C(O)C(=COCCO)CC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 2-(1-adamantylmethyl)-3-(2-hydroxyethoxy)prop-2-enoic acid?
The InChIKey is HOQQQWLPMHFSOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24O4/c17-1-2-20-10-14(15(18)19)9-16-6-11-3-12(7-16)5-13(4-11)8-16/h10-13,17H,1-9H2,(H,18,19).
What are the key properties of 2-(1-adamantylmethyl)-3-(2-hydroxyethoxy)prop-2-enoic acid?
2-(1-adamantylmethyl)-3-(2-hydroxyethoxy)prop-2-enoic acid has a molecular weight of 280.36 g/mol, XLogP of 2.57, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-adamantylmethyl)-3-(2-hydroxyethoxy)prop-2-enoic acid is sourced from PubChem (CID 71253034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).