propanoyl 2-butylheptanoate

C14H26O3 — CID 146464284

IUPACpropanoyl 2-butylheptanoate
SMILESCCCCCC(CCCC)C(=O)OC(=O)CC
InChIInChI=1S/C14H26O3/c1-4-7-9-11-12(10-8-5-2)14(16)17-13(15)6-3/h12H,4-11H2,1-3H3
InChIKeyYQGOBCFPDMMNMV-UHFFFAOYSA-N
MW242.36 g/mol
LogP3.85
Rot. Bonds9

About propanoyl 2-butylheptanoate

propanoyl 2-butylheptanoate (PubChem CID 146464284) has the molecular formula C14H26O3 and a molecular weight of 242.36 g/mol. Its IUPAC name is propanoyl 2-butylheptanoate.

Molecular Properties

Compound Namepropanoyl 2-butylheptanoate
PubChem CID146464284
Molecular FormulaC14H26O3
Molecular Weight242.36 g/mol
Exact Mass242.19
IUPAC Namepropanoyl 2-butylheptanoate
SMILESCCCCCC(CCCC)C(=O)OC(=O)CC
InChIInChI=1S/C14H26O3/c1-4-7-9-11-12(10-8-5-2)14(16)17-13(15)6-3/h12H,4-11H2,1-3H3
InChIKeyYQGOBCFPDMMNMV-UHFFFAOYSA-N
XLogP3.85
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.36
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

tetradecanoyl 2-hexyldecanoate
CID 175257900
heptanoyl 2-octyldodecanoate
CID 135235632
2-propylnonanoyl 2-propylnonanoate
CID 54359138
propanoyl 2-methylhexanoate
CID 123237925
ethyl 2-hexyloctanoate
CID 18373010
2-butylhexanoyloxy 2-butylhexaneperoxoate
CID 157198454
ethyl 2-dodecyltetradecanoate
CID 125289764
butyl 2-butyldocosanoate
CID 175080024
octyl 2-butyldocosanoate
CID 174740469
2-hexadecyloctadec-9-enoyl 2-hexadecyloctadec-9-enoate
CID 173425586
methyl 2-undecyltridecanoate
CID 176610383
dihexadecanoyl 2-butyloctanedioate;8-methylnonyl hexadecanoate
CID 174658605

Frequently Asked Questions

What is the IUPAC name of propanoyl 2-butylheptanoate?
The IUPAC name of propanoyl 2-butylheptanoate (CID 146464284) is propanoyl 2-butylheptanoate.
What is the SMILES notation for propanoyl 2-butylheptanoate?
The canonical SMILES for propanoyl 2-butylheptanoate is CCCCCC(CCCC)C(=O)OC(=O)CC.
What is the InChIKey of propanoyl 2-butylheptanoate?
The InChIKey is YQGOBCFPDMMNMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26O3/c1-4-7-9-11-12(10-8-5-2)14(16)17-13(15)6-3/h12H,4-11H2,1-3H3.
What are the key properties of propanoyl 2-butylheptanoate?
propanoyl 2-butylheptanoate has a molecular weight of 242.36 g/mol, XLogP of 3.85, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propanoyl 2-butylheptanoate is sourced from PubChem (CID 146464284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).