(2Z,4E)-3-decoxypentacosa-2,4-diene

C35H68O — CID 140668566

IUPAC(2Z,4E)-3-decoxypentacosa-2,4-diene
SMILESC/C=C(/C=C/CCCCCCCCCCCCCCCCCCCC)OCCCCCCCCCC
InChIInChI=1S/C35H68O/c1-4-7-9-11-13-15-16-17-18-19-20-21-22-23-24-25-26-27-29-31-33-35(6-3)36-34-32-30-28-14-12-10-8-5-2/h6,31,33H,4-5,7-30,32,34H2,1-3H3/b33-31+,35-6-
InChIKeyPTRKCZXAQUEREJ-LIPFVHQOSA-N
MW504.93 g/mol
LogP13.04
Rot. Bonds30

About (2Z,4E)-3-decoxypentacosa-2,4-diene

(2Z,4E)-3-decoxypentacosa-2,4-diene (PubChem CID 140668566) has the molecular formula C35H68O and a molecular weight of 504.93 g/mol. Its IUPAC name is (2Z,4E)-3-decoxypentacosa-2,4-diene.

Molecular Properties

Compound Name(2Z,4E)-3-decoxypentacosa-2,4-diene
PubChem CID140668566
Molecular FormulaC35H68O
Molecular Weight504.93 g/mol
Exact Mass504.53
IUPAC Name(2Z,4E)-3-decoxypentacosa-2,4-diene
SMILESC/C=C(/C=C/CCCCCCCCCCCCCCCCCCCC)OCCCCCCCCCC
InChIInChI=1S/C35H68O/c1-4-7-9-11-13-15-16-17-18-19-20-21-22-23-24-25-26-27-29-31-33-35(6-3)36-34-32-30-28-14-12-10-8-5-2/h6,31,33H,4-5,7-30,32,34H2,1-3H3/b33-31+,35-6-
InChIKeyPTRKCZXAQUEREJ-LIPFVHQOSA-N
XLogP13.04
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds30
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.93
LogP ≤ 513.04
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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Frequently Asked Questions

What is the IUPAC name of (2Z,4E)-3-decoxypentacosa-2,4-diene?
The IUPAC name of (2Z,4E)-3-decoxypentacosa-2,4-diene (CID 140668566) is (2Z,4E)-3-decoxypentacosa-2,4-diene.
What is the SMILES notation for (2Z,4E)-3-decoxypentacosa-2,4-diene?
The canonical SMILES for (2Z,4E)-3-decoxypentacosa-2,4-diene is C/C=C(/C=C/CCCCCCCCCCCCCCCCCCCC)OCCCCCCCCCC.
What is the InChIKey of (2Z,4E)-3-decoxypentacosa-2,4-diene?
The InChIKey is PTRKCZXAQUEREJ-LIPFVHQOSA-N. The full InChI is InChI=1S/C35H68O/c1-4-7-9-11-13-15-16-17-18-19-20-21-22-23-24-25-26-27-29-31-33-35(6-3)36-34-32-30-28-14-12-10-8-5-2/h6,31,33H,4-5,7-30,32,34H2,1-3H3/b33-31+,35-6-.
What are the key properties of (2Z,4E)-3-decoxypentacosa-2,4-diene?
(2Z,4E)-3-decoxypentacosa-2,4-diene has a molecular weight of 504.93 g/mol, XLogP of 13.04, 30 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,4E)-3-decoxypentacosa-2,4-diene is sourced from PubChem (CID 140668566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).