(4E,6E,8E,10E)-octadeca-1,4,6,8,10-pentaen-3-one

C18H26O — CID 20847728

IUPAC(4E,6E,8E,10E)-octadeca-1,4,6,8,10-pentaen-3-one
SMILESC=CC(=O)/C=C/C=C/C=C/C=C/CCCCCCC
InChIInChI=1S/C18H26O/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)4-2/h4,10-17H,2-3,5-9H2,1H3/b11-10+,13-12+,15-14+,17-16+
InChIKeyPZIHJKHZUYYXJT-SSVNFBSYSA-N
MW258.41 g/mol
LogP5.33
Rot. Bonds11

About (4E,6E,8E,10E)-octadeca-1,4,6,8,10-pentaen-3-one

(4E,6E,8E,10E)-octadeca-1,4,6,8,10-pentaen-3-one (PubChem CID 20847728) has the molecular formula C18H26O and a molecular weight of 258.41 g/mol. Its IUPAC name is (4E,6E,8E,10E)-octadeca-1,4,6,8,10-pentaen-3-one.

Molecular Properties

Compound Name(4E,6E,8E,10E)-octadeca-1,4,6,8,10-pentaen-3-one
PubChem CID20847728
Molecular FormulaC18H26O
Molecular Weight258.41 g/mol
Exact Mass258.20
IUPAC Name(4E,6E,8E,10E)-octadeca-1,4,6,8,10-pentaen-3-one
SMILESC=CC(=O)/C=C/C=C/C=C/C=C/CCCCCCC
InChIInChI=1S/C18H26O/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)4-2/h4,10-17H,2-3,5-9H2,1H3/b11-10+,13-12+,15-14+,17-16+
InChIKeyPZIHJKHZUYYXJT-SSVNFBSYSA-N
XLogP5.33
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds11
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500258.41
LogP ≤ 55.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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'}

Analyze (4E,6E,8E,10E)-octadeca-1,4,6,8,10-pentaen-3-one with MolForge

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Related Compounds

nonadeca-1,3,5,7,10,12-hexaen-9-one
CID 90034448
(4E)-octadeca-1,4-dien-3-one
CID 15922391
(3E,5E,7E)-heptadeca-3,5,7-trien-2-one
CID 167627017
tricosa-3,5,7,9,11,13-hexaen-2-one
CID 123320913
pentadeca-3,5,7-trien-2-one
CID 91106763
(2E,4Z,6E,8E,10E)-docosa-2,4,6,8,10-pentaenoic acid
CID 122651989
(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
(2E,4E,6E,8E)-henicosa-2,4,6,8-tetraenoic acid
CID 71774758
heptadeca-2,4,6-trienoic acid
CID 54182900
docosa-2,4,6,8-tetraenoic acid
CID 158920983
(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

Frequently Asked Questions

What is the IUPAC name of (4E,6E,8E,10E)-octadeca-1,4,6,8,10-pentaen-3-one?
The IUPAC name of (4E,6E,8E,10E)-octadeca-1,4,6,8,10-pentaen-3-one (CID 20847728) is (4E,6E,8E,10E)-octadeca-1,4,6,8,10-pentaen-3-one.
What is the SMILES notation for (4E,6E,8E,10E)-octadeca-1,4,6,8,10-pentaen-3-one?
The canonical SMILES for (4E,6E,8E,10E)-octadeca-1,4,6,8,10-pentaen-3-one is C=CC(=O)/C=C/C=C/C=C/C=C/CCCCCCC.
What is the InChIKey of (4E,6E,8E,10E)-octadeca-1,4,6,8,10-pentaen-3-one?
The InChIKey is PZIHJKHZUYYXJT-SSVNFBSYSA-N. The full InChI is InChI=1S/C18H26O/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)4-2/h4,10-17H,2-3,5-9H2,1H3/b11-10+,13-12+,15-14+,17-16+.
What are the key properties of (4E,6E,8E,10E)-octadeca-1,4,6,8,10-pentaen-3-one?
(4E,6E,8E,10E)-octadeca-1,4,6,8,10-pentaen-3-one has a molecular weight of 258.41 g/mol, XLogP of 5.33, 11 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4E,6E,8E,10E)-octadeca-1,4,6,8,10-pentaen-3-one is sourced from PubChem (CID 20847728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).