2-(1-adamantylmethyl)-3-[(2-butyloxetan-2-yl)methoxy]prop-2-enoic acid

C22H34O4 — CID 68635341

IUPAC2-(1-adamantylmethyl)-3-[(2-butyloxetan-2-yl)methoxy]prop-2-enoic acid
SMILESCCCCC1(COC=C(CC23CC4CC(CC(C4)C2)C3)C(=O)O)CCO1
InChIInChI=1S/C22H34O4/c1-2-3-4-22(5-6-26-22)15-25-14-19(20(23)24)13-21-10-16-7-17(11-21)9-18(8-16)12-21/h14,16-18H,2-13,15H2,1H3,(H,23,24)
InChIKeyIACMLVACAQTCNJ-UHFFFAOYSA-N
MW362.51 g/mol
LogP4.93
Rot. Bonds9

About 2-(1-adamantylmethyl)-3-[(2-butyloxetan-2-yl)methoxy]prop-2-enoic acid

2-(1-adamantylmethyl)-3-[(2-butyloxetan-2-yl)methoxy]prop-2-enoic acid (PubChem CID 68635341) has the molecular formula C22H34O4 and a molecular weight of 362.51 g/mol. Its IUPAC name is 2-(1-adamantylmethyl)-3-[(2-butyloxetan-2-yl)methoxy]prop-2-enoic acid.

Molecular Properties

Compound Name2-(1-adamantylmethyl)-3-[(2-butyloxetan-2-yl)methoxy]prop-2-enoic acid
PubChem CID68635341
Molecular FormulaC22H34O4
Molecular Weight362.51 g/mol
Exact Mass362.25
IUPAC Name2-(1-adamantylmethyl)-3-[(2-butyloxetan-2-yl)methoxy]prop-2-enoic acid
SMILESCCCCC1(COC=C(CC23CC4CC(CC(C4)C2)C3)C(=O)O)CCO1
InChIInChI=1S/C22H34O4/c1-2-3-4-22(5-6-26-22)15-25-14-19(20(23)24)13-21-10-16-7-17(11-21)9-18(8-16)12-21/h14,16-18H,2-13,15H2,1H3,(H,23,24)
InChIKeyIACMLVACAQTCNJ-UHFFFAOYSA-N
XLogP4.93
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.51
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(1-adamantylmethyl)-3-[2-(2-butyloxetan-2-yl)ethoxy]prop-2-enoic acid
CID 68633560
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-[5-(3-methyloxetan-3-yl)pentoxy]prop-2-enoic acid
CID 68635515
1-(1-adamantyl)propan-2-one;methane
CID 157057031
1-(1-adamantyl)hexan-2-one
CID 12619335
1-(1-adamantyl)nonan-2-one
CID 114966533
2-(1-adamantyl)acetic acid;2-(1-adamantyl)acetyl chloride
CID 160909108
bis[(2-ethyloxetan-2-yl)methyl] adamantane-1,3-dicarboxylate
CID 139405841
5-(2-butyloxetan-2-yl)pentan-1-ol
CID 68634835
[3,5-bis[4-(2-butyloxetan-2-yl)butoxy]-1-adamantyl] 2-methylprop-2-enoate
CID 68635845

Frequently Asked Questions

What is the IUPAC name of 2-(1-adamantylmethyl)-3-[(2-butyloxetan-2-yl)methoxy]prop-2-enoic acid?
The IUPAC name of 2-(1-adamantylmethyl)-3-[(2-butyloxetan-2-yl)methoxy]prop-2-enoic acid (CID 68635341) is 2-(1-adamantylmethyl)-3-[(2-butyloxetan-2-yl)methoxy]prop-2-enoic acid.
What is the SMILES notation for 2-(1-adamantylmethyl)-3-[(2-butyloxetan-2-yl)methoxy]prop-2-enoic acid?
The canonical SMILES for 2-(1-adamantylmethyl)-3-[(2-butyloxetan-2-yl)methoxy]prop-2-enoic acid is CCCCC1(COC=C(CC23CC4CC(CC(C4)C2)C3)C(=O)O)CCO1.
What is the InChIKey of 2-(1-adamantylmethyl)-3-[(2-butyloxetan-2-yl)methoxy]prop-2-enoic acid?
The InChIKey is IACMLVACAQTCNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34O4/c1-2-3-4-22(5-6-26-22)15-25-14-19(20(23)24)13-21-10-16-7-17(11-21)9-18(8-16)12-21/h14,16-18H,2-13,15H2,1H3,(H,23,24).
What are the key properties of 2-(1-adamantylmethyl)-3-[(2-butyloxetan-2-yl)methoxy]prop-2-enoic acid?
2-(1-adamantylmethyl)-3-[(2-butyloxetan-2-yl)methoxy]prop-2-enoic acid has a molecular weight of 362.51 g/mol, XLogP of 4.93, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-adamantylmethyl)-3-[(2-butyloxetan-2-yl)methoxy]prop-2-enoic acid is sourced from PubChem (CID 68635341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).