hexan-2-yl propanoate

C9H18O2 — CID 54289868

IUPAChexan-2-yl propanoate
SMILESCCCCC(C)OC(=O)CC
InChIInChI=1S/C9H18O2/c1-4-6-7-8(3)11-9(10)5-2/h8H,4-7H2,1-3H3
InChIKeyXOZXPRSBNBCWRN-UHFFFAOYSA-N
MW158.24 g/mol
LogP2.52
Rot. Bonds5

About hexan-2-yl propanoate

hexan-2-yl propanoate (PubChem CID 54289868) has the molecular formula C9H18O2 and a molecular weight of 158.24 g/mol. Its IUPAC name is hexan-2-yl propanoate.

Molecular Properties

Compound Namehexan-2-yl propanoate
PubChem CID54289868
Molecular FormulaC9H18O2
Molecular Weight158.24 g/mol
Exact Mass158.13
IUPAC Namehexan-2-yl propanoate
SMILESCCCCC(C)OC(=O)CC
InChIInChI=1S/C9H18O2/c1-4-6-7-8(3)11-9(10)5-2/h8H,4-7H2,1-3H3
InChIKeyXOZXPRSBNBCWRN-UHFFFAOYSA-N
XLogP2.52
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.24
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

[(2S)-dodecan-2-yl] propanoate
CID 162853259
hexadecan-2-yl propanoate
CID 154494346
[(2R)-5-methylhexan-2-yl] propanoate
CID 10877606
3-hexan-2-yloxy-3-oxopropanoic acid
CID 87839274
10-hydroxydecan-2-yl propanoate
CID 123501061
CID 165051980
CID 165051980
hexan-2-yl 3-sulfanylpropanoate
CID 139997054
hexan-2-yl acetate;methane
CID 159910641
[(2R)-hexan-2-yl] carbonochloridate
CID 124629804
octatriacontan-2-yl dodecanoate
CID 174214599
nonan-2-yl undecanoate
CID 87368690
pentadecan-2-yl icosanoate
CID 162895127

Frequently Asked Questions

What is the IUPAC name of hexan-2-yl propanoate?
The IUPAC name of hexan-2-yl propanoate (CID 54289868) is hexan-2-yl propanoate.
What is the SMILES notation for hexan-2-yl propanoate?
The canonical SMILES for hexan-2-yl propanoate is CCCCC(C)OC(=O)CC.
What is the InChIKey of hexan-2-yl propanoate?
The InChIKey is XOZXPRSBNBCWRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18O2/c1-4-6-7-8(3)11-9(10)5-2/h8H,4-7H2,1-3H3.
What are the key properties of hexan-2-yl propanoate?
hexan-2-yl propanoate has a molecular weight of 158.24 g/mol, XLogP of 2.52, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for hexan-2-yl propanoate is sourced from PubChem (CID 54289868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).