1-[(3E,5Z)-octa-1,3,5-trien-4-yl]oxyheptadecane

C25H46O — CID 142260212

IUPAC1-[(3E,5Z)-octa-1,3,5-trien-4-yl]oxyheptadecane
SMILESC=C/C=C(\C=C/CC)OCCCCCCCCCCCCCCCCC
InChIInChI=1S/C25H46O/c1-4-7-9-10-11-12-13-14-15-16-17-18-19-20-21-24-26-25(22-6-3)23-8-5-2/h6,8,22-23H,3-5,7,9-21,24H2,1-2H3/b23-8-,25-22+
InChIKeyWNPBISGGIVWHKP-KFYZKCJSSA-N
MW362.64 g/mol
LogP8.91
Rot. Bonds20

About 1-[(3E,5Z)-octa-1,3,5-trien-4-yl]oxyheptadecane

1-[(3E,5Z)-octa-1,3,5-trien-4-yl]oxyheptadecane (PubChem CID 142260212) has the molecular formula C25H46O and a molecular weight of 362.64 g/mol. Its IUPAC name is 1-[(3E,5Z)-octa-1,3,5-trien-4-yl]oxyheptadecane.

Molecular Properties

Compound Name1-[(3E,5Z)-octa-1,3,5-trien-4-yl]oxyheptadecane
PubChem CID142260212
Molecular FormulaC25H46O
Molecular Weight362.64 g/mol
Exact Mass362.35
IUPAC Name1-[(3E,5Z)-octa-1,3,5-trien-4-yl]oxyheptadecane
SMILESC=C/C=C(\C=C/CC)OCCCCCCCCCCCCCCCCC
InChIInChI=1S/C25H46O/c1-4-7-9-10-11-12-13-14-15-16-17-18-19-20-21-24-26-25(22-6-3)23-8-5-2/h6,8,22-23H,3-5,7,9-21,24H2,1-2H3/b23-8-,25-22+
InChIKeyWNPBISGGIVWHKP-KFYZKCJSSA-N
XLogP8.91
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds20
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.64
LogP ≤ 58.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

3-[(3E,5Z)-octa-1,3,5-trien-4-yl]oxypropan-1-ol
CID 142164581
(3E,5Z)-4-methoxydeca-1,3,5-triene
CID 143017983
[2-methyl-5-[(4Z,6E)-2-methylidene-6-nonoxynona-4,6,8-trienyl]phenyl]methanimine
CID 170007265
[(1Z)-1-octadecoxybuta-1,3-dienyl] acetate
CID 141066572
1-[(3E)-hexa-1,3,5-trien-3-yl]oxy-3-octadecoxypropan-2-ol
CID 163260152
1-buta-1,3-dien-2-yloxydocosane
CID 166669930
pentyl (2E)-2-ethenylpenta-2,4-dienoate
CID 144992758
10-(1-hydroxynona-2,4,6-trien-5-yloxy)-N-methyldecanamide
CID 123661700
2-[[(3E,5Z)-octa-1,3,5-trien-4-yl]oxymethyl]aniline
CID 177242343
decyl prop-2-enoate
CID 162172023
docosyl prop-2-enoate;henicosyl prop-2-enoate;tetracosyl prop-2-enoate;tricosyl prop-2-enoate
CID 161245650
diheptyl but-2-enedioate;ethene
CID 173308008

Frequently Asked Questions

What is the IUPAC name of 1-[(3E,5Z)-octa-1,3,5-trien-4-yl]oxyheptadecane?
The IUPAC name of 1-[(3E,5Z)-octa-1,3,5-trien-4-yl]oxyheptadecane (CID 142260212) is 1-[(3E,5Z)-octa-1,3,5-trien-4-yl]oxyheptadecane.
What is the SMILES notation for 1-[(3E,5Z)-octa-1,3,5-trien-4-yl]oxyheptadecane?
The canonical SMILES for 1-[(3E,5Z)-octa-1,3,5-trien-4-yl]oxyheptadecane is C=C/C=C(\C=C/CC)OCCCCCCCCCCCCCCCCC.
What is the InChIKey of 1-[(3E,5Z)-octa-1,3,5-trien-4-yl]oxyheptadecane?
The InChIKey is WNPBISGGIVWHKP-KFYZKCJSSA-N. The full InChI is InChI=1S/C25H46O/c1-4-7-9-10-11-12-13-14-15-16-17-18-19-20-21-24-26-25(22-6-3)23-8-5-2/h6,8,22-23H,3-5,7,9-21,24H2,1-2H3/b23-8-,25-22+.
What are the key properties of 1-[(3E,5Z)-octa-1,3,5-trien-4-yl]oxyheptadecane?
1-[(3E,5Z)-octa-1,3,5-trien-4-yl]oxyheptadecane has a molecular weight of 362.64 g/mol, XLogP of 8.91, 20 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3E,5Z)-octa-1,3,5-trien-4-yl]oxyheptadecane is sourced from PubChem (CID 142260212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).