(2E,4E,6E)-11-(3-pentyloxiran-2-yl)undeca-2,4,6-trienoic acid

C18H28O3 — CID 87347031

IUPAC(2E,4E,6E)-11-(3-pentyloxiran-2-yl)undeca-2,4,6-trienoic acid
SMILESCCCCCC1OC1CCCC/C=C/C=C/C=C/C(=O)O
InChIInChI=1S/C18H28O3/c1-2-3-10-13-16-17(21-16)14-11-8-6-4-5-7-9-12-15-18(19)20/h4-5,7,9,12,15-17H,2-3,6,8,10-11,13-14H2,1H3,(H,19,20)/b5-4+,9-7+,15-12+
InChIKeyQCPQNCQZWOFFJY-MSPVNQSVSA-N
MW292.42 g/mol
LogP4.65
Rot. Bonds12

About (2E,4E,6E)-11-(3-pentyloxiran-2-yl)undeca-2,4,6-trienoic acid

(2E,4E,6E)-11-(3-pentyloxiran-2-yl)undeca-2,4,6-trienoic acid (PubChem CID 87347031) has the molecular formula C18H28O3 and a molecular weight of 292.42 g/mol. Its IUPAC name is (2E,4E,6E)-11-(3-pentyloxiran-2-yl)undeca-2,4,6-trienoic acid.

Molecular Properties

Compound Name(2E,4E,6E)-11-(3-pentyloxiran-2-yl)undeca-2,4,6-trienoic acid
PubChem CID87347031
Molecular FormulaC18H28O3
Molecular Weight292.42 g/mol
Exact Mass292.20
IUPAC Name(2E,4E,6E)-11-(3-pentyloxiran-2-yl)undeca-2,4,6-trienoic acid
SMILESCCCCCC1OC1CCCC/C=C/C=C/C=C/C(=O)O
InChIInChI=1S/C18H28O3/c1-2-3-10-13-16-17(21-16)14-11-8-6-4-5-7-9-12-15-18(19)20/h4-5,7,9,12,15-17H,2-3,6,8,10-11,13-14H2,1H3,(H,19,20)/b5-4+,9-7+,15-12+
InChIKeyQCPQNCQZWOFFJY-MSPVNQSVSA-N
XLogP4.65
TPSA49.83 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.42
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

13-[(2S,3R)-3-pentyloxiran-2-yl]tridec-2-enoic acid
CID 87776221
(2E,4E,6E,8E)-henicosa-2,4,6,8-tetraenoic acid
CID 71774758
heptadeca-2,4,6-trienoic acid
CID 54182900
(2Z,4E)-docosa-2,4,6,8,10-pentaenoic acid
CID 142697366
(2E,4Z,6Z,8E,10Z)-docosa-2,4,6,8,10-pentaenoic acid
CID 122652082
docosa-2,4,6,8-tetraenoic acid
CID 158920983
(2E,4E)-docosa-2,4,6,8,10-pentaenoic acid
CID 156787428
(2E)-octadeca-2,4,6,8-tetraenoic acid
CID 89498479
tricosa-2,4,6,8-tetraenoic acid
CID 53406034
(2E,4E,6E,8E,10E,12E)-docosa-2,4,6,8,10,12-hexaenoic acid;(2E,4E,6E,8E,10E)-icosa-2,4,6,8,10-pentaenoic acid
CID 18424809
(2E,4E,6Z,8Z,10Z,12E)-docosa-2,4,6,8,10,12-hexaenoic acid
CID 175729583
(2E,4Z,6Z,8E)-hexadeca-2,4,6,8-tetraenoic acid
CID 21158972

Frequently Asked Questions

What is the IUPAC name of (2E,4E,6E)-11-(3-pentyloxiran-2-yl)undeca-2,4,6-trienoic acid?
The IUPAC name of (2E,4E,6E)-11-(3-pentyloxiran-2-yl)undeca-2,4,6-trienoic acid (CID 87347031) is (2E,4E,6E)-11-(3-pentyloxiran-2-yl)undeca-2,4,6-trienoic acid.
What is the SMILES notation for (2E,4E,6E)-11-(3-pentyloxiran-2-yl)undeca-2,4,6-trienoic acid?
The canonical SMILES for (2E,4E,6E)-11-(3-pentyloxiran-2-yl)undeca-2,4,6-trienoic acid is CCCCCC1OC1CCCC/C=C/C=C/C=C/C(=O)O.
What is the InChIKey of (2E,4E,6E)-11-(3-pentyloxiran-2-yl)undeca-2,4,6-trienoic acid?
The InChIKey is QCPQNCQZWOFFJY-MSPVNQSVSA-N. The full InChI is InChI=1S/C18H28O3/c1-2-3-10-13-16-17(21-16)14-11-8-6-4-5-7-9-12-15-18(19)20/h4-5,7,9,12,15-17H,2-3,6,8,10-11,13-14H2,1H3,(H,19,20)/b5-4+,9-7+,15-12+.
What are the key properties of (2E,4E,6E)-11-(3-pentyloxiran-2-yl)undeca-2,4,6-trienoic acid?
(2E,4E,6E)-11-(3-pentyloxiran-2-yl)undeca-2,4,6-trienoic acid has a molecular weight of 292.42 g/mol, XLogP of 4.65, 12 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E,6E)-11-(3-pentyloxiran-2-yl)undeca-2,4,6-trienoic acid is sourced from PubChem (CID 87347031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).