1-pentoxypropyl butanoate

C12H24O3 — CID 87362466

IUPAC1-pentoxypropyl butanoate
SMILESCCCCCOC(CC)OC(=O)CCC
InChIInChI=1S/C12H24O3/c1-4-7-8-10-14-12(6-3)15-11(13)9-5-2/h12H,4-10H2,1-3H3
InChIKeyPQLSGKBOKZKYNY-UHFFFAOYSA-N
MW216.32 g/mol
LogP3.27
Rot. Bonds9

About 1-pentoxypropyl butanoate

1-pentoxypropyl butanoate (PubChem CID 87362466) has the molecular formula C12H24O3 and a molecular weight of 216.32 g/mol. Its IUPAC name is 1-pentoxypropyl butanoate.

Molecular Properties

Compound Name1-pentoxypropyl butanoate
PubChem CID87362466
Molecular FormulaC12H24O3
Molecular Weight216.32 g/mol
Exact Mass216.17
IUPAC Name1-pentoxypropyl butanoate
SMILESCCCCCOC(CC)OC(=O)CCC
InChIInChI=1S/C12H24O3/c1-4-7-8-10-14-12(6-3)15-11(13)9-5-2/h12H,4-10H2,1-3H3
InChIKeyPQLSGKBOKZKYNY-UHFFFAOYSA-N
XLogP3.27
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.32
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

bis(1-butoxypropyl) dodecanedioate
CID 87198216
1-butoxypropyl methyl carbonate
CID 87247964
1,4-bis(1-decoxypropoxy)-1,4-dioxobutane-2-sulfonic acid
CID 122612335
1-methoxypropyl octadecanoate
CID 20514350
tetradecan-3-yl butanoate
CID 551228
pentadecan-8-yl butanoate
CID 164875629
3,3-dihexadecoxypropanoic acid
CID 88656990
bis(1,2-dibutoxyethyl) decanedioate
CID 174729483
octyl 6,6-dioctoxyhexanoate
CID 118168748
nonan-2-yl butanoate
CID 551252
1-decoxypropyl 4-hydroxybenzoate
CID 175044009
1-propan-2-yloxypropyl hexadecanoate
CID 20514421

Frequently Asked Questions

What is the IUPAC name of 1-pentoxypropyl butanoate?
The IUPAC name of 1-pentoxypropyl butanoate (CID 87362466) is 1-pentoxypropyl butanoate.
What is the SMILES notation for 1-pentoxypropyl butanoate?
The canonical SMILES for 1-pentoxypropyl butanoate is CCCCCOC(CC)OC(=O)CCC.
What is the InChIKey of 1-pentoxypropyl butanoate?
The InChIKey is PQLSGKBOKZKYNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24O3/c1-4-7-8-10-14-12(6-3)15-11(13)9-5-2/h12H,4-10H2,1-3H3.
What are the key properties of 1-pentoxypropyl butanoate?
1-pentoxypropyl butanoate has a molecular weight of 216.32 g/mol, XLogP of 3.27, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-pentoxypropyl butanoate is sourced from PubChem (CID 87362466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).