acetic acid;1-chloroadamantane

C12H19ClO2 — CID 175013443

IUPACacetic acid;1-chloroadamantane
SMILESCC(=O)O.ClC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C10H15Cl.C2H4O2/c11-10-4-7-1-8(5-10)3-9(2-7)6-10;1-2(3)4/h7-9H,1-6H2;1H3,(H,3,4)
InChIKeyJZLFMOUTIAJCQU-UHFFFAOYSA-N
MW230.73 g/mol
LogP3.28
Rot. Bonds

About acetic acid;1-chloroadamantane

acetic acid;1-chloroadamantane (PubChem CID 175013443) has the molecular formula C12H19ClO2 and a molecular weight of 230.73 g/mol. Its IUPAC name is acetic acid;1-chloroadamantane.

Molecular Properties

Compound Nameacetic acid;1-chloroadamantane
PubChem CID175013443
Molecular FormulaC12H19ClO2
Molecular Weight230.73 g/mol
Exact Mass230.11
IUPAC Nameacetic acid;1-chloroadamantane
SMILESCC(=O)O.ClC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C10H15Cl.C2H4O2/c11-10-4-7-1-8(5-10)3-9(2-7)6-10;1-2(3)4/h7-9H,1-6H2;1H3,(H,3,4)
InChIKeyJZLFMOUTIAJCQU-UHFFFAOYSA-N
XLogP3.28
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.73
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

acetic acid;adamantane-1-carboxylic acid
CID 67530595
acetic acid;1-tert-butyladamantane
CID 66772325
acetic acid;adamantan-1-amine;azane;platinum;dichloride
CID 162064090
(5R,7R)-3-chloroadamantane-1-carboxylic acid
CID 6361268
sodium;1-adamantyl acetate;hydride
CID 174617949
bicyclo[3.1.1]heptane-3,3-dicarboxylic acid
CID 71366048
5-chloroadamantan-2-ol
CID 12660028
(5R,7R)-2,2-dichloroadamantane-1-carboxylic acid
CID 98882625
(Z)-1,3-bis(1-adamantyl)-3-hydroxy-2-methylprop-2-en-1-one
CID 156675738
acetyl chloride;bicyclo[2.2.1]heptane
CID 157265989
adamantane-1-carboxylic acid;hydrobromide
CID 175234233
adamantane-1-carboxylic acid;cobalt
CID 174948331

Frequently Asked Questions

What is the IUPAC name of acetic acid;1-chloroadamantane?
The IUPAC name of acetic acid;1-chloroadamantane (CID 175013443) is acetic acid;1-chloroadamantane.
What is the SMILES notation for acetic acid;1-chloroadamantane?
The canonical SMILES for acetic acid;1-chloroadamantane is CC(=O)O.ClC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of acetic acid;1-chloroadamantane?
The InChIKey is JZLFMOUTIAJCQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15Cl.C2H4O2/c11-10-4-7-1-8(5-10)3-9(2-7)6-10;1-2(3)4/h7-9H,1-6H2;1H3,(H,3,4).
What are the key properties of acetic acid;1-chloroadamantane?
acetic acid;1-chloroadamantane has a molecular weight of 230.73 g/mol, XLogP of 3.28, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;1-chloroadamantane is sourced from PubChem (CID 175013443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).