propan-2-yl 2-pentyloctanoate

C16H32O2 — CID 130235852

IUPACpropan-2-yl 2-pentyloctanoate
SMILESCCCCCCC(CCCCC)C(=O)OC(C)C
InChIInChI=1S/C16H32O2/c1-5-7-9-11-13-15(12-10-8-6-2)16(17)18-14(3)4/h14-15H,5-13H2,1-4H3
InChIKeyYUIZDRDPYOVUSZ-UHFFFAOYSA-N
MW256.43 g/mol
LogP5.10
Rot. Bonds11

About propan-2-yl 2-pentyloctanoate

propan-2-yl 2-pentyloctanoate (PubChem CID 130235852) has the molecular formula C16H32O2 and a molecular weight of 256.43 g/mol. Its IUPAC name is propan-2-yl 2-pentyloctanoate.

Molecular Properties

Compound Namepropan-2-yl 2-pentyloctanoate
PubChem CID130235852
Molecular FormulaC16H32O2
Molecular Weight256.43 g/mol
Exact Mass256.24
IUPAC Namepropan-2-yl 2-pentyloctanoate
SMILESCCCCCCC(CCCCC)C(=O)OC(C)C
InChIInChI=1S/C16H32O2/c1-5-7-9-11-13-15(12-10-8-6-2)16(17)18-14(3)4/h14-15H,5-13H2,1-4H3
InChIKeyYUIZDRDPYOVUSZ-UHFFFAOYSA-N
XLogP5.10
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500256.43
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-iodoethyl 2-octyldecanoate
CID 130341553
dipropan-2-yl 2-octylpropanedioate
CID 18370785
pentan-2-yl 2-butyloctanoate
CID 126658986
ethyl 2-dodecyltetradecanoate
CID 125289764
ethyl 2-hexyloctanoate
CID 18373010
propan-2-yl 2-propan-2-yldecanoate
CID 175067066
3-propan-2-yloxycarbonylheptanoic acid
CID 139963365
methyl 2-undecyltridecanoate
CID 176610383
1,1,1,3,3,3-hexafluoropropan-2-yl 2-hexyldecanoate
CID 146607097
[(9S,10R)-10-(2-hexyldecanoyloxy)-19-hydroxysulfanylnonadecan-9-yl] 2-hexyldecanoate
CID 165166337
decyl 2-octyltetradecanoate
CID 87368194
decyl 2-hexylpentadecanoate
CID 175318740

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-pentyloctanoate?
The IUPAC name of propan-2-yl 2-pentyloctanoate (CID 130235852) is propan-2-yl 2-pentyloctanoate.
What is the SMILES notation for propan-2-yl 2-pentyloctanoate?
The canonical SMILES for propan-2-yl 2-pentyloctanoate is CCCCCCC(CCCCC)C(=O)OC(C)C.
What is the InChIKey of propan-2-yl 2-pentyloctanoate?
The InChIKey is YUIZDRDPYOVUSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H32O2/c1-5-7-9-11-13-15(12-10-8-6-2)16(17)18-14(3)4/h14-15H,5-13H2,1-4H3.
What are the key properties of propan-2-yl 2-pentyloctanoate?
propan-2-yl 2-pentyloctanoate has a molecular weight of 256.43 g/mol, XLogP of 5.10, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-pentyloctanoate is sourced from PubChem (CID 130235852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).