octa-1,7-dien-3-yl acetate

C10H16O2 — CID 537535

IUPACocta-1,7-dien-3-yl acetate
SMILESC=CCCCC(C=C)OC(C)=O
InChIInChI=1S/C10H16O2/c1-4-6-7-8-10(5-2)12-9(3)11/h4-5,10H,1-2,6-8H2,3H3
InChIKeyCSSYVPGEVYWPNO-UHFFFAOYSA-N
MW168.24 g/mol
LogP2.46
Rot. Bonds6

About octa-1,7-dien-3-yl acetate

octa-1,7-dien-3-yl acetate (PubChem CID 537535) has the molecular formula C10H16O2 and a molecular weight of 168.24 g/mol. Its IUPAC name is octa-1,7-dien-3-yl acetate.

Molecular Properties

Compound Nameocta-1,7-dien-3-yl acetate
PubChem CID537535
Molecular FormulaC10H16O2
Molecular Weight168.24 g/mol
Exact Mass168.12
IUPAC Nameocta-1,7-dien-3-yl acetate
SMILESC=CCCCC(C=C)OC(C)=O
InChIInChI=1S/C10H16O2/c1-4-6-7-8-10(5-2)12-9(3)11/h4-5,10H,1-2,6-8H2,3H3
InChIKeyCSSYVPGEVYWPNO-UHFFFAOYSA-N
XLogP2.46
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.24
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of octa-1,7-dien-3-yl acetate?
The IUPAC name of octa-1,7-dien-3-yl acetate (CID 537535) is octa-1,7-dien-3-yl acetate.
What is the SMILES notation for octa-1,7-dien-3-yl acetate?
The canonical SMILES for octa-1,7-dien-3-yl acetate is C=CCCCC(C=C)OC(C)=O.
What is the InChIKey of octa-1,7-dien-3-yl acetate?
The InChIKey is CSSYVPGEVYWPNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O2/c1-4-6-7-8-10(5-2)12-9(3)11/h4-5,10H,1-2,6-8H2,3H3.
What are the key properties of octa-1,7-dien-3-yl acetate?
octa-1,7-dien-3-yl acetate has a molecular weight of 168.24 g/mol, XLogP of 2.46, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for octa-1,7-dien-3-yl acetate is sourced from PubChem (CID 537535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).