2-(1-adamantylmethyl)-3-[5-(3-methyloxetan-3-yl)pentoxy]prop-2-enoic acid

C23H36O4 — CID 68635515

IUPAC2-(1-adamantylmethyl)-3-[5-(3-methyloxetan-3-yl)pentoxy]prop-2-enoic acid
SMILESCC1(CCCCCOC=C(CC23CC4CC(CC(C4)C2)C3)C(=O)O)COC1
InChIInChI=1S/C23H36O4/c1-22(15-27-16-22)5-3-2-4-6-26-14-20(21(24)25)13-23-10-17-7-18(11-23)9-19(8-17)12-23/h14,17-19H,2-13,15-16H2,1H3,(H,24,25)
InChIKeyDWIHPXIOKSNYQW-UHFFFAOYSA-N
MW376.54 g/mol
LogP5.17
Rot. Bonds10

About 2-(1-adamantylmethyl)-3-[5-(3-methyloxetan-3-yl)pentoxy]prop-2-enoic acid

2-(1-adamantylmethyl)-3-[5-(3-methyloxetan-3-yl)pentoxy]prop-2-enoic acid (PubChem CID 68635515) has the molecular formula C23H36O4 and a molecular weight of 376.54 g/mol. Its IUPAC name is 2-(1-adamantylmethyl)-3-[5-(3-methyloxetan-3-yl)pentoxy]prop-2-enoic acid.

Molecular Properties

Compound Name2-(1-adamantylmethyl)-3-[5-(3-methyloxetan-3-yl)pentoxy]prop-2-enoic acid
PubChem CID68635515
Molecular FormulaC23H36O4
Molecular Weight376.54 g/mol
Exact Mass376.26
IUPAC Name2-(1-adamantylmethyl)-3-[5-(3-methyloxetan-3-yl)pentoxy]prop-2-enoic acid
SMILESCC1(CCCCCOC=C(CC23CC4CC(CC(C4)C2)C3)C(=O)O)COC1
InChIInChI=1S/C23H36O4/c1-22(15-27-16-22)5-3-2-4-6-26-14-20(21(24)25)13-23-10-17-7-18(11-23)9-19(8-17)12-23/h14,17-19H,2-13,15-16H2,1H3,(H,24,25)
InChIKeyDWIHPXIOKSNYQW-UHFFFAOYSA-N
XLogP5.17
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.54
LogP ≤ 55.17
H-Bond Donors ≤ 51
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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Related Compounds

2-(1-adamantylmethyl)-3-[5-(2-butyloxetan-2-yl)pentoxy]prop-2-enoic acid
CID 68636597
2-(1-adamantylmethyl)-3-[6-(2-butyloxetan-2-yl)hexoxy]prop-2-enoic acid
CID 68635509
2-(1-adamantylmethyl)-3-(2-hydroxyethoxy)prop-2-enoic acid
CID 71253034
2-(1-adamantylmethyl)-3-[2-(2-butyloxetan-2-yl)ethoxy]prop-2-enoic acid
CID 68633560
2-(1-adamantylmethyl)-3-[(2-butyloxetan-2-yl)methoxy]prop-2-enoic acid
CID 68635341
2-methyl-3-[5-(3-methyloxetan-3-yl)pentoxy]-3-[3-[5-(3-methyloxetan-3-yl)pentoxy]-1-adamantyl]prop-2-enoic acid
CID 68635532
2-(1-adamantyl)acetic acid;2-(1-adamantyl)acetyl chloride
CID 160909108
11-(3-methyl-3-bicyclo[3.2.1]octanyl)undecanoic acid
CID 164916524
1-(1-adamantyl)propan-2-one;methane
CID 157057031
ethane;11-(3-methyl-3-bicyclo[3.2.1]octanyl)undecanoic acid
CID 164916523
carbonic acid;1-(2-ethoxyethyl)adamantane
CID 70179289
7-(1-adamantyl)heptanamide
CID 173130136

Frequently Asked Questions

What is the IUPAC name of 2-(1-adamantylmethyl)-3-[5-(3-methyloxetan-3-yl)pentoxy]prop-2-enoic acid?
The IUPAC name of 2-(1-adamantylmethyl)-3-[5-(3-methyloxetan-3-yl)pentoxy]prop-2-enoic acid (CID 68635515) is 2-(1-adamantylmethyl)-3-[5-(3-methyloxetan-3-yl)pentoxy]prop-2-enoic acid.
What is the SMILES notation for 2-(1-adamantylmethyl)-3-[5-(3-methyloxetan-3-yl)pentoxy]prop-2-enoic acid?
The canonical SMILES for 2-(1-adamantylmethyl)-3-[5-(3-methyloxetan-3-yl)pentoxy]prop-2-enoic acid is CC1(CCCCCOC=C(CC23CC4CC(CC(C4)C2)C3)C(=O)O)COC1.
What is the InChIKey of 2-(1-adamantylmethyl)-3-[5-(3-methyloxetan-3-yl)pentoxy]prop-2-enoic acid?
The InChIKey is DWIHPXIOKSNYQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36O4/c1-22(15-27-16-22)5-3-2-4-6-26-14-20(21(24)25)13-23-10-17-7-18(11-23)9-19(8-17)12-23/h14,17-19H,2-13,15-16H2,1H3,(H,24,25).
What are the key properties of 2-(1-adamantylmethyl)-3-[5-(3-methyloxetan-3-yl)pentoxy]prop-2-enoic acid?
2-(1-adamantylmethyl)-3-[5-(3-methyloxetan-3-yl)pentoxy]prop-2-enoic acid has a molecular weight of 376.54 g/mol, XLogP of 5.17, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-adamantylmethyl)-3-[5-(3-methyloxetan-3-yl)pentoxy]prop-2-enoic acid is sourced from PubChem (CID 68635515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).