1,2-dibutylcycloheptane-1-carboxylic acid;N-methylethanamine

C19H39NO2 — CID 70171586

IUPAC1,2-dibutylcycloheptane-1-carboxylic acid;N-methylethanamine
SMILESCCCCC1CCCCCC1(CCCC)C(=O)O.CCNC
InChIInChI=1S/C16H30O2.C3H9N/c1-3-5-10-14-11-8-7-9-13-16(14,15(17)18)12-6-4-2;1-3-4-2/h14H,3-13H2,1-2H3,(H,17,18);4H,3H2,1-2H3
InChIKeyBVVVVUZCTZJABN-UHFFFAOYSA-N
MW313.53 g/mol
LogP5.24
Rot. Bonds8

About 1,2-dibutylcycloheptane-1-carboxylic acid;N-methylethanamine

1,2-dibutylcycloheptane-1-carboxylic acid;N-methylethanamine (PubChem CID 70171586) has the molecular formula C19H39NO2 and a molecular weight of 313.53 g/mol. Its IUPAC name is 1,2-dibutylcycloheptane-1-carboxylic acid;N-methylethanamine.

Molecular Properties

Compound Name1,2-dibutylcycloheptane-1-carboxylic acid;N-methylethanamine
PubChem CID70171586
Molecular FormulaC19H39NO2
Molecular Weight313.53 g/mol
Exact Mass313.30
IUPAC Name1,2-dibutylcycloheptane-1-carboxylic acid;N-methylethanamine
SMILESCCCCC1CCCCCC1(CCCC)C(=O)O.CCNC
InChIInChI=1S/C16H30O2.C3H9N/c1-3-5-10-14-11-8-7-9-13-16(14,15(17)18)12-6-4-2;1-3-4-2/h14H,3-13H2,1-2H3,(H,17,18);4H,3H2,1-2H3
InChIKeyBVVVVUZCTZJABN-UHFFFAOYSA-N
XLogP5.24
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500313.53
LogP ≤ 55.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1,2-dihexylcyclohexane-1-carboxylic acid
CID 18962215
1-butyl-2-ethoxycycloundecane-1-carboxylic acid
CID 58781609
[2-butyl-1-(hydroxymethyl)cyclohexyl]methanol
CID 18784276
carboxyoxyperoxy (1,2-dibutylcyclohexyl) carbonate
CID 91559865
1-decylcyclohexane-1,2-dicarboxylic acid;2-methylprop-1-ene
CID 159036419
1-propylcyclohexane-1,2-dicarboxylic acid
CID 18175920
CID 174821997
CID 174821997
1-amino-2-propylcyclohexane-1-carboxylic acid
CID 121281708
4-octylspiro[4.5]decane
CID 139968258
1,2-dibutyl-1-cyclopentylcyclopentane
CID 174805114
2-butyl-2-(hydroxymethyl)cyclooctan-1-ol
CID 139913828
trans-methyl (1R,2R)-1-butyl-2-hydroxycyclopentane-1-carboxylate
CID 100924279

Frequently Asked Questions

What is the IUPAC name of 1,2-dibutylcycloheptane-1-carboxylic acid;N-methylethanamine?
The IUPAC name of 1,2-dibutylcycloheptane-1-carboxylic acid;N-methylethanamine (CID 70171586) is 1,2-dibutylcycloheptane-1-carboxylic acid;N-methylethanamine.
What is the SMILES notation for 1,2-dibutylcycloheptane-1-carboxylic acid;N-methylethanamine?
The canonical SMILES for 1,2-dibutylcycloheptane-1-carboxylic acid;N-methylethanamine is CCCCC1CCCCCC1(CCCC)C(=O)O.CCNC.
What is the InChIKey of 1,2-dibutylcycloheptane-1-carboxylic acid;N-methylethanamine?
The InChIKey is BVVVVUZCTZJABN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30O2.C3H9N/c1-3-5-10-14-11-8-7-9-13-16(14,15(17)18)12-6-4-2;1-3-4-2/h14H,3-13H2,1-2H3,(H,17,18);4H,3H2,1-2H3.
What are the key properties of 1,2-dibutylcycloheptane-1-carboxylic acid;N-methylethanamine?
1,2-dibutylcycloheptane-1-carboxylic acid;N-methylethanamine has a molecular weight of 313.53 g/mol, XLogP of 5.24, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dibutylcycloheptane-1-carboxylic acid;N-methylethanamine is sourced from PubChem (CID 70171586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).