13-dodecylpentacosan-13-yl acetate

C39H78O2 — CID 57064481

IUPAC13-dodecylpentacosan-13-yl acetate
SMILESCCCCCCCCCCCCC(CCCCCCCCCCCC)(CCCCCCCCCCCC)OC(C)=O
InChIInChI=1S/C39H78O2/c1-5-8-11-14-17-20-23-26-29-32-35-39(41-38(4)40,36-33-30-27-24-21-18-15-12-9-6-2)37-34-31-28-25-22-19-16-13-10-7-3/h5-37H2,1-4H3
InChIKeyVVUQPXWEOZNLEC-UHFFFAOYSA-N
MW579.05 g/mol
LogP14.22
Rot. Bonds34

About 13-dodecylpentacosan-13-yl acetate

13-dodecylpentacosan-13-yl acetate (PubChem CID 57064481) has the molecular formula C39H78O2 and a molecular weight of 579.05 g/mol. Its IUPAC name is 13-dodecylpentacosan-13-yl acetate.

Molecular Properties

Compound Name13-dodecylpentacosan-13-yl acetate
PubChem CID57064481
Molecular FormulaC39H78O2
Molecular Weight579.05 g/mol
Exact Mass578.60
IUPAC Name13-dodecylpentacosan-13-yl acetate
SMILESCCCCCCCCCCCCC(CCCCCCCCCCCC)(CCCCCCCCCCCC)OC(C)=O
InChIInChI=1S/C39H78O2/c1-5-8-11-14-17-20-23-26-29-32-35-39(41-38(4)40,36-33-30-27-24-21-18-15-12-9-6-2)37-34-31-28-25-22-19-16-13-10-7-3/h5-37H2,1-4H3
InChIKeyVVUQPXWEOZNLEC-UHFFFAOYSA-N
XLogP14.22
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds34
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.05
LogP ≤ 514.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

9-octyloctadecan-9-yl acetate
CID 87256953
5-propyldecan-5-yl acetate
CID 172855546
3-acetyloxyundecan-3-yl acetate
CID 138404207
bis(17-pentyltritriacontan-17-yl) hexanedioate
CID 90428517
4-propylundecan-4-yl 2-methylprop-2-enoate
CID 164546631
(2S)-2-acetyloxy-2-hydroxypentadecanoic acid
CID 175076538
7-pentyltridecan-7-yl prop-2-enoate
CID 166072578
(2-acetyloxy-2-ethylhexyl) acetate
CID 131843569
2-acetyloxy-2-propyloctanoic acid
CID 175290994
3-chlorooctan-3-yl acetate
CID 142628570
2-acetamidooctan-2-yl acetate
CID 88542217
(6-carbamoyloxy-6-triacontylhexatriacontyl) carbamate
CID 123442125

Frequently Asked Questions

What is the IUPAC name of 13-dodecylpentacosan-13-yl acetate?
The IUPAC name of 13-dodecylpentacosan-13-yl acetate (CID 57064481) is 13-dodecylpentacosan-13-yl acetate.
What is the SMILES notation for 13-dodecylpentacosan-13-yl acetate?
The canonical SMILES for 13-dodecylpentacosan-13-yl acetate is CCCCCCCCCCCCC(CCCCCCCCCCCC)(CCCCCCCCCCCC)OC(C)=O.
What is the InChIKey of 13-dodecylpentacosan-13-yl acetate?
The InChIKey is VVUQPXWEOZNLEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H78O2/c1-5-8-11-14-17-20-23-26-29-32-35-39(41-38(4)40,36-33-30-27-24-21-18-15-12-9-6-2)37-34-31-28-25-22-19-16-13-10-7-3/h5-37H2,1-4H3.
What are the key properties of 13-dodecylpentacosan-13-yl acetate?
13-dodecylpentacosan-13-yl acetate has a molecular weight of 579.05 g/mol, XLogP of 14.22, 34 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 13-dodecylpentacosan-13-yl acetate is sourced from PubChem (CID 57064481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).