1-ethoxyethyl 2-pent-4-enylhept-6-enoate

C16H28O3 — CID 87574190

IUPAC1-ethoxyethyl 2-pent-4-enylhept-6-enoate
SMILESC=CCCCC(CCCC=C)C(=O)OC(C)OCC
InChIInChI=1S/C16H28O3/c1-5-8-10-12-15(13-11-9-6-2)16(17)19-14(4)18-7-3/h5-6,14-15H,1-2,7-13H2,3-4H3
InChIKeySBZUZHKDNMNZDL-UHFFFAOYSA-N
MW268.40 g/mol
LogP4.24
Rot. Bonds12

About 1-ethoxyethyl 2-pent-4-enylhept-6-enoate

1-ethoxyethyl 2-pent-4-enylhept-6-enoate (PubChem CID 87574190) has the molecular formula C16H28O3 and a molecular weight of 268.40 g/mol. Its IUPAC name is 1-ethoxyethyl 2-pent-4-enylhept-6-enoate.

Molecular Properties

Compound Name1-ethoxyethyl 2-pent-4-enylhept-6-enoate
PubChem CID87574190
Molecular FormulaC16H28O3
Molecular Weight268.40 g/mol
Exact Mass268.20
IUPAC Name1-ethoxyethyl 2-pent-4-enylhept-6-enoate
SMILESC=CCCCC(CCCC=C)C(=O)OC(C)OCC
InChIInChI=1S/C16H28O3/c1-5-8-10-12-15(13-11-9-6-2)16(17)19-14(4)18-7-3/h5-6,14-15H,1-2,7-13H2,3-4H3
InChIKeySBZUZHKDNMNZDL-UHFFFAOYSA-N
XLogP4.24
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.40
LogP ≤ 54.24
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-propylhept-6-enoyl 2-propylhept-6-enoate
CID 139914283
2-ethoxyoct-7-en-3-ol
CID 64541753
ethyl 2-but-3-enylheptanoate
CID 141221895
2-methylpropyl 2-oct-7-enyldec-9-enoate
CID 177270214
ethyl 2-ethyloct-7-enoate
CID 175101308
ethyl 2-(1-hydroxyethyl)hept-6-enoate
CID 10726713
1-ethoxyethyl 2,2-bis(sulfanyl)acetate
CID 22183059
11-(1-ethoxyethoxy)undec-1-ene
CID 10900817
1,1-diethoxyhept-6-en-2-ol
CID 79496437
ethyl 2-(4-iodobutyl)hex-5-enoate
CID 164665131
1-acetyloxyhex-5-enyl acetate
CID 15000176
ethyl 2-(4,4,5,5,5-pentafluoropentyl)dec-9-enoate
CID 12043786

Frequently Asked Questions

What is the IUPAC name of 1-ethoxyethyl 2-pent-4-enylhept-6-enoate?
The IUPAC name of 1-ethoxyethyl 2-pent-4-enylhept-6-enoate (CID 87574190) is 1-ethoxyethyl 2-pent-4-enylhept-6-enoate.
What is the SMILES notation for 1-ethoxyethyl 2-pent-4-enylhept-6-enoate?
The canonical SMILES for 1-ethoxyethyl 2-pent-4-enylhept-6-enoate is C=CCCCC(CCCC=C)C(=O)OC(C)OCC.
What is the InChIKey of 1-ethoxyethyl 2-pent-4-enylhept-6-enoate?
The InChIKey is SBZUZHKDNMNZDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28O3/c1-5-8-10-12-15(13-11-9-6-2)16(17)19-14(4)18-7-3/h5-6,14-15H,1-2,7-13H2,3-4H3.
What are the key properties of 1-ethoxyethyl 2-pent-4-enylhept-6-enoate?
1-ethoxyethyl 2-pent-4-enylhept-6-enoate has a molecular weight of 268.40 g/mol, XLogP of 4.24, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethoxyethyl 2-pent-4-enylhept-6-enoate is sourced from PubChem (CID 87574190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).