hexadecanoic acid;2-hexyldecyl dodecanoate

C44H88O4 — CID 159959030

IUPAChexadecanoic acid;2-hexyldecyl dodecanoate
SMILESCCCCCCCCCCCC(=O)OCC(CCCCCC)CCCCCCCC.CCCCCCCCCCCCCCCC(=O)O
InChIInChI=1S/C28H56O2.C16H32O2/c1-4-7-10-13-15-16-17-19-22-25-28(29)30-26-27(23-20-12-9-6-3)24-21-18-14-11-8-5-2;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h27H,4-26H2,1-3H3;2-15H2,1H3,(H,17,18)
InChIKeyODBVEWZDLVJUPO-UHFFFAOYSA-N
MW681.18 g/mol
LogP15.34
Rot. Bonds38

About hexadecanoic acid;2-hexyldecyl dodecanoate

hexadecanoic acid;2-hexyldecyl dodecanoate (PubChem CID 159959030) has the molecular formula C44H88O4 and a molecular weight of 681.18 g/mol. Its IUPAC name is hexadecanoic acid;2-hexyldecyl dodecanoate.

Molecular Properties

Compound Namehexadecanoic acid;2-hexyldecyl dodecanoate
PubChem CID159959030
Molecular FormulaC44H88O4
Molecular Weight681.18 g/mol
Exact Mass680.67
IUPAC Namehexadecanoic acid;2-hexyldecyl dodecanoate
SMILESCCCCCCCCCCCC(=O)OCC(CCCCCC)CCCCCCCC.CCCCCCCCCCCCCCCC(=O)O
InChIInChI=1S/C28H56O2.C16H32O2/c1-4-7-10-13-15-16-17-19-22-25-28(29)30-26-27(23-20-12-9-6-3)24-21-18-14-11-8-5-2;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h27H,4-26H2,1-3H3;2-15H2,1H3,(H,17,18)
InChIKeyODBVEWZDLVJUPO-UHFFFAOYSA-N
XLogP15.34
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds38
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500681.18
LogP ≤ 515.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

8-(2-hexyloctoxy)-8-oxooctanoic acid
CID 177325930
[(2R)-2-hexadecylicosyl] octanoate
CID 98094426
[(2S)-2-octyldodecyl] octadecanoate
CID 73415853
2-hexyldecyl hexadecanoate
CID 3017919
2-tetradecyloctadecyl hexadecanoate
CID 3023956
2-octyldodecyl docosanoate
CID 22623513
4-(2-hexyldecoxy)-4-oxobutanoic acid
CID 18612386
10-(octadec-9-enoyloxymethyl)octadecanoic acid
CID 151980267
octadecakis(decanoic acid);bis(2-ethylhexyl decanoate)
CID 174052899
6-bromohexanoic acid;2-hexyloctan-1-ol;2-hexyloctyl 6-bromohexanoate
CID 165058234
2-ethylhexyl hexanoate;henicosakis(hexanoic acid)
CID 173234588
2-hexyldecyl 8-aminooctadecanoate
CID 169107507

Frequently Asked Questions

What is the IUPAC name of hexadecanoic acid;2-hexyldecyl dodecanoate?
The IUPAC name of hexadecanoic acid;2-hexyldecyl dodecanoate (CID 159959030) is hexadecanoic acid;2-hexyldecyl dodecanoate.
What is the SMILES notation for hexadecanoic acid;2-hexyldecyl dodecanoate?
The canonical SMILES for hexadecanoic acid;2-hexyldecyl dodecanoate is CCCCCCCCCCCC(=O)OCC(CCCCCC)CCCCCCCC.CCCCCCCCCCCCCCCC(=O)O.
What is the InChIKey of hexadecanoic acid;2-hexyldecyl dodecanoate?
The InChIKey is ODBVEWZDLVJUPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H56O2.C16H32O2/c1-4-7-10-13-15-16-17-19-22-25-28(29)30-26-27(23-20-12-9-6-3)24-21-18-14-11-8-5-2;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h27H,4-26H2,1-3H3;2-15H2,1H3,(H,17,18).
What are the key properties of hexadecanoic acid;2-hexyldecyl dodecanoate?
hexadecanoic acid;2-hexyldecyl dodecanoate has a molecular weight of 681.18 g/mol, XLogP of 15.34, 38 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for hexadecanoic acid;2-hexyldecyl dodecanoate is sourced from PubChem (CID 159959030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).