ethane;3-methylcyclopentane-1-carboxamide;propane-2,2-diol

C14H33NO3 — CID 171107207

IUPACethane;3-methylcyclopentane-1-carboxamide;propane-2,2-diol
SMILESCC.CC.CC(C)(O)O.CC1CCC(C(N)=O)C1
InChIInChI=1S/C7H13NO.C3H8O2.2C2H6/c1-5-2-3-6(4-5)7(8)9;1-3(2,4)5;2*1-2/h5-6H,2-4H2,1H3,(H2,8,9);4-5H,1-2H3;2*1-2H3
InChIKeyLSHKJLNFCUTSHD-UHFFFAOYSA-N
MW263.42 g/mol
LogP2.67
Rot. Bonds1

About ethane;3-methylcyclopentane-1-carboxamide;propane-2,2-diol

ethane;3-methylcyclopentane-1-carboxamide;propane-2,2-diol (PubChem CID 171107207) has the molecular formula C14H33NO3 and a molecular weight of 263.42 g/mol. Its IUPAC name is ethane;3-methylcyclopentane-1-carboxamide;propane-2,2-diol.

Molecular Properties

Compound Nameethane;3-methylcyclopentane-1-carboxamide;propane-2,2-diol
PubChem CID171107207
Molecular FormulaC14H33NO3
Molecular Weight263.42 g/mol
Exact Mass263.25
IUPAC Nameethane;3-methylcyclopentane-1-carboxamide;propane-2,2-diol
SMILESCC.CC.CC(C)(O)O.CC1CCC(C(N)=O)C1
InChIInChI=1S/C7H13NO.C3H8O2.2C2H6/c1-5-2-3-6(4-5)7(8)9;1-3(2,4)5;2*1-2/h5-6H,2-4H2,1H3,(H2,8,9);4-5H,1-2H3;2*1-2H3
InChIKeyLSHKJLNFCUTSHD-UHFFFAOYSA-N
XLogP2.67
TPSA83.55 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.42
LogP ≤ 52.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethane;3-methylcyclopentane-1-carboxamide;propane-2,2-diol?
The IUPAC name of ethane;3-methylcyclopentane-1-carboxamide;propane-2,2-diol (CID 171107207) is ethane;3-methylcyclopentane-1-carboxamide;propane-2,2-diol.
What is the SMILES notation for ethane;3-methylcyclopentane-1-carboxamide;propane-2,2-diol?
The canonical SMILES for ethane;3-methylcyclopentane-1-carboxamide;propane-2,2-diol is CC.CC.CC(C)(O)O.CC1CCC(C(N)=O)C1.
What is the InChIKey of ethane;3-methylcyclopentane-1-carboxamide;propane-2,2-diol?
The InChIKey is LSHKJLNFCUTSHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13NO.C3H8O2.2C2H6/c1-5-2-3-6(4-5)7(8)9;1-3(2,4)5;2*1-2/h5-6H,2-4H2,1H3,(H2,8,9);4-5H,1-2H3;2*1-2H3.
What are the key properties of ethane;3-methylcyclopentane-1-carboxamide;propane-2,2-diol?
ethane;3-methylcyclopentane-1-carboxamide;propane-2,2-diol has a molecular weight of 263.42 g/mol, XLogP of 2.67, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;3-methylcyclopentane-1-carboxamide;propane-2,2-diol is sourced from PubChem (CID 171107207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).