butyl 3-(cyclohexylmethoxy)propanoate

C14H26O3 — CID 129141533

IUPACbutyl 3-(cyclohexylmethoxy)propanoate
SMILESCCCCOC(=O)CCOCC1CCCCC1
InChIInChI=1S/C14H26O3/c1-2-3-10-17-14(15)9-11-16-12-13-7-5-4-6-8-13/h13H,2-12H2,1H3
InChIKeyGQHPPTXLUMECDP-UHFFFAOYSA-N
MW242.36 g/mol
LogP3.32
Rot. Bonds8

About butyl 3-(cyclohexylmethoxy)propanoate

butyl 3-(cyclohexylmethoxy)propanoate (PubChem CID 129141533) has the molecular formula C14H26O3 and a molecular weight of 242.36 g/mol. Its IUPAC name is butyl 3-(cyclohexylmethoxy)propanoate.

Molecular Properties

Compound Namebutyl 3-(cyclohexylmethoxy)propanoate
PubChem CID129141533
Molecular FormulaC14H26O3
Molecular Weight242.36 g/mol
Exact Mass242.19
IUPAC Namebutyl 3-(cyclohexylmethoxy)propanoate
SMILESCCCCOC(=O)CCOCC1CCCCC1
InChIInChI=1S/C14H26O3/c1-2-3-10-17-14(15)9-11-16-12-13-7-5-4-6-8-13/h13H,2-12H2,1H3
InChIKeyGQHPPTXLUMECDP-UHFFFAOYSA-N
XLogP3.32
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.36
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

butylsulfanyl 3-(cyclohexylmethoxy)propanoate
CID 144712489
butyl 4-cyclopentylbutanoate
CID 175866077
6-O-(cyclopentylmethyl) 1-O-pentadecyl hexanedioate
CID 91713281
cycloheptylmethyl hexanoate
CID 54549126
cycloheptylmethyl tridecanoate
CID 54548120
5-O-(cyclohexylmethyl) 1-O-[(E)-dec-4-enyl] pentanedioate
CID 91694414
3-(cyclohexylmethoxy)propanamide
CID 22444983
4-cycloheptylbutyl butanoate
CID 54174835
cis-1-O-butyl 2-O-(cyclohexylmethyl) (1S,2R)-cyclohexane-1,2-dicarboxylate
CID 124680449
cis-1-O-butyl 2-O-(cyclohexylmethyl) (1R,2S)-cyclohexane-1,2-dicarboxylate
CID 124680446
hexyl 3-heptoxypropanoate
CID 101325522
6-O-(2-cyclohexylethyl) 1-O-propyl hexanedioate
CID 91725827

Frequently Asked Questions

What is the IUPAC name of butyl 3-(cyclohexylmethoxy)propanoate?
The IUPAC name of butyl 3-(cyclohexylmethoxy)propanoate (CID 129141533) is butyl 3-(cyclohexylmethoxy)propanoate.
What is the SMILES notation for butyl 3-(cyclohexylmethoxy)propanoate?
The canonical SMILES for butyl 3-(cyclohexylmethoxy)propanoate is CCCCOC(=O)CCOCC1CCCCC1.
What is the InChIKey of butyl 3-(cyclohexylmethoxy)propanoate?
The InChIKey is GQHPPTXLUMECDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26O3/c1-2-3-10-17-14(15)9-11-16-12-13-7-5-4-6-8-13/h13H,2-12H2,1H3.
What are the key properties of butyl 3-(cyclohexylmethoxy)propanoate?
butyl 3-(cyclohexylmethoxy)propanoate has a molecular weight of 242.36 g/mol, XLogP of 3.32, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 3-(cyclohexylmethoxy)propanoate is sourced from PubChem (CID 129141533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).