1-pentoxyprop-2-enyl formate

C9H16O3 — CID 87679906

IUPAC1-pentoxyprop-2-enyl formate
SMILESC=CC(OC=O)OCCCCC
InChIInChI=1S/C9H16O3/c1-3-5-6-7-11-9(4-2)12-8-10/h4,8-9H,2-3,5-7H2,1H3
InChIKeyVBGMKZZDRFYXTR-UHFFFAOYSA-N
MW172.22 g/mol
LogP1.88
Rot. Bonds8

About 1-pentoxyprop-2-enyl formate

1-pentoxyprop-2-enyl formate (PubChem CID 87679906) has the molecular formula C9H16O3 and a molecular weight of 172.22 g/mol. Its IUPAC name is 1-pentoxyprop-2-enyl formate.

Molecular Properties

Compound Name1-pentoxyprop-2-enyl formate
PubChem CID87679906
Molecular FormulaC9H16O3
Molecular Weight172.22 g/mol
Exact Mass172.11
IUPAC Name1-pentoxyprop-2-enyl formate
SMILESC=CC(OC=O)OCCCCC
InChIInChI=1S/C9H16O3/c1-3-5-6-7-11-9(4-2)12-8-10/h4,8-9H,2-3,5-7H2,1H3
InChIKeyVBGMKZZDRFYXTR-UHFFFAOYSA-N
XLogP1.88
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.22
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-pentoxypentyl formate
CID 21266274
1-pent-1-en-3-yloxypentane
CID 88898435
1-pentoxypropan-2-yl formate
CID 54282831
1-(2-hexoxyethoxy)ethyl formate
CID 173130576
dipentoxymethyl(ethenyl)silane
CID 123219500
formic acid;1-prop-2-enoxypentane
CID 174234349
but-1-ene;1-pentoxypropane-1-sulfonic acid
CID 174804840
hexacosyl formate
CID 87446465
hexatriacontan-18-yl formate
CID 144696165
octadecan-8-yl formate
CID 171797323
15-nonoxy-15-(1-nonoxy-15-oxopentadec-2-enoxy)pentadec-13-enal
CID 162350267
14-nonoxy-14-(1-nonoxy-14-oxotetradec-2-enoxy)tetradec-12-enal
CID 162350460

Frequently Asked Questions

What is the IUPAC name of 1-pentoxyprop-2-enyl formate?
The IUPAC name of 1-pentoxyprop-2-enyl formate (CID 87679906) is 1-pentoxyprop-2-enyl formate.
What is the SMILES notation for 1-pentoxyprop-2-enyl formate?
The canonical SMILES for 1-pentoxyprop-2-enyl formate is C=CC(OC=O)OCCCCC.
What is the InChIKey of 1-pentoxyprop-2-enyl formate?
The InChIKey is VBGMKZZDRFYXTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O3/c1-3-5-6-7-11-9(4-2)12-8-10/h4,8-9H,2-3,5-7H2,1H3.
What are the key properties of 1-pentoxyprop-2-enyl formate?
1-pentoxyprop-2-enyl formate has a molecular weight of 172.22 g/mol, XLogP of 1.88, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-pentoxyprop-2-enyl formate is sourced from PubChem (CID 87679906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).