deuterio 4-methyloctanoate

C9H18O2 — CID 175688487

IUPACdeuterio 4-methyloctanoate
SMILES[2H]OC(=O)CCC(C)CCCC
InChIInChI=1S/C9H18O2/c1-3-4-5-8(2)6-7-9(10)11/h8H,3-7H2,1-2H3,(H,10,11)/i/hD
InChIKeyLEGGANXCVQPIAI-DYCDLGHISA-N
MW159.25 g/mol
LogP2.68
Rot. Bonds6

About deuterio 4-methyloctanoate

deuterio 4-methyloctanoate (PubChem CID 175688487) has the molecular formula C9H18O2 and a molecular weight of 159.25 g/mol. Its IUPAC name is deuterio 4-methyloctanoate.

Molecular Properties

Compound Namedeuterio 4-methyloctanoate
PubChem CID175688487
Molecular FormulaC9H18O2
Molecular Weight159.25 g/mol
Exact Mass159.14
IUPAC Namedeuterio 4-methyloctanoate
SMILES[2H]OC(=O)CCC(C)CCCC
InChIInChI=1S/C9H18O2/c1-3-4-5-8(2)6-7-9(10)11/h8H,3-7H2,1-2H3,(H,10,11)/i/hD
InChIKeyLEGGANXCVQPIAI-DYCDLGHISA-N
XLogP2.68
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.25
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4,8-dimethyldodecanoic acid
CID 5282617
ethane;4-methyloctanoic acid
CID 171811977
4-methyloctanoic acid;nonanoic acid
CID 161166549
4-methyltetradecanoic acid
CID 23454322
4,8,12-trimethylnonadecanoic acid
CID 141295751
(6S)-2,6-dimethyldecan-3-one
CID 71584493
4,8-dimethylundecanoic acid
CID 25230729
2-hydroxy-6-methyldecan-3-one
CID 91029321
deuterio docosanoate
CID 175909690
8-methylhexadecanoic acid
CID 5312298
11-methylnonadecanoic acid
CID 52921772
7-methyloctadecanoic acid;8-methyloctadecanoic acid
CID 157148422

Frequently Asked Questions

What is the IUPAC name of deuterio 4-methyloctanoate?
The IUPAC name of deuterio 4-methyloctanoate (CID 175688487) is deuterio 4-methyloctanoate.
What is the SMILES notation for deuterio 4-methyloctanoate?
The canonical SMILES for deuterio 4-methyloctanoate is [2H]OC(=O)CCC(C)CCCC.
What is the InChIKey of deuterio 4-methyloctanoate?
The InChIKey is LEGGANXCVQPIAI-DYCDLGHISA-N. The full InChI is InChI=1S/C9H18O2/c1-3-4-5-8(2)6-7-9(10)11/h8H,3-7H2,1-2H3,(H,10,11)/i/hD.
What are the key properties of deuterio 4-methyloctanoate?
deuterio 4-methyloctanoate has a molecular weight of 159.25 g/mol, XLogP of 2.68, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for deuterio 4-methyloctanoate is sourced from PubChem (CID 175688487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).