acetic acid;adamantane-1-carboxylic acid

C13H20O4 — CID 67530595

IUPACacetic acid;adamantane-1-carboxylic acid
SMILESCC(=O)O.O=C(O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C11H16O2.C2H4O2/c12-10(13)11-4-7-1-8(5-11)3-9(2-7)6-11;1-2(3)4/h7-9H,1-6H2,(H,12,13);1H3,(H,3,4)
InChIKeyVESNNCMJFQEGMY-UHFFFAOYSA-N
MW240.30 g/mol
LogP2.38
Rot. Bonds1

About acetic acid;adamantane-1-carboxylic acid

acetic acid;adamantane-1-carboxylic acid (PubChem CID 67530595) has the molecular formula C13H20O4 and a molecular weight of 240.30 g/mol. Its IUPAC name is acetic acid;adamantane-1-carboxylic acid.

Molecular Properties

Compound Nameacetic acid;adamantane-1-carboxylic acid
PubChem CID67530595
Molecular FormulaC13H20O4
Molecular Weight240.30 g/mol
Exact Mass240.14
IUPAC Nameacetic acid;adamantane-1-carboxylic acid
SMILESCC(=O)O.O=C(O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C11H16O2.C2H4O2/c12-10(13)11-4-7-1-8(5-11)3-9(2-7)6-11;1-2(3)4/h7-9H,1-6H2,(H,12,13);1H3,(H,3,4)
InChIKeyVESNNCMJFQEGMY-UHFFFAOYSA-N
XLogP2.38
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.30
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

adamantane-1-carboxylic acid;cobalt
CID 174948331
adamantane-1-carboxylic acid;hydrobromide
CID 175234233
(5R,7R)-3-acetyladamantane-1-carboxylic acid
CID 98051477
acetic acid;1-chloroadamantane
CID 175013443
4-methoxyadamantane-1-carboxylic acid
CID 12598764
acetic acid;1-tert-butyladamantane
CID 66772325
bis(adamantane-1-carboxylic acid);iodobenzene
CID 175091348
(Z)-1,3-bis(1-adamantyl)-3-hydroxy-2-methylprop-2-en-1-one
CID 156675738
4-aminoadamantane-1-carboxylic acid;hydrochloride
CID 67549103
1-(1-adamantyl)-2-methylprop-2-en-1-one
CID 67607526
acetic acid;adamantan-1-amine;azane;platinum;dichloride
CID 162064090
adamantane-1-carboxylic acid;benzamide
CID 175381809

Frequently Asked Questions

What is the IUPAC name of acetic acid;adamantane-1-carboxylic acid?
The IUPAC name of acetic acid;adamantane-1-carboxylic acid (CID 67530595) is acetic acid;adamantane-1-carboxylic acid.
What is the SMILES notation for acetic acid;adamantane-1-carboxylic acid?
The canonical SMILES for acetic acid;adamantane-1-carboxylic acid is CC(=O)O.O=C(O)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of acetic acid;adamantane-1-carboxylic acid?
The InChIKey is VESNNCMJFQEGMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O2.C2H4O2/c12-10(13)11-4-7-1-8(5-11)3-9(2-7)6-11;1-2(3)4/h7-9H,1-6H2,(H,12,13);1H3,(H,3,4).
What are the key properties of acetic acid;adamantane-1-carboxylic acid?
acetic acid;adamantane-1-carboxylic acid has a molecular weight of 240.30 g/mol, XLogP of 2.38, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;adamantane-1-carboxylic acid is sourced from PubChem (CID 67530595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).