hexan-2-yl 2,2-di(hexan-2-yl)decanoate

C28H56O2 — CID 50902139

IUPAChexan-2-yl 2,2-di(hexan-2-yl)decanoate
SMILESCCCCCCCCC(C(=O)OC(C)CCCC)(C(C)CCCC)C(C)CCCC
InChIInChI=1S/C28H56O2/c1-8-12-16-17-18-19-23-28(24(5)20-13-9-2,25(6)21-14-10-3)27(29)30-26(7)22-15-11-4/h24-26H,8-23H2,1-7H3
InChIKeyCBNQWJASSHHYSY-UHFFFAOYSA-N
MW424.75 g/mol
LogP9.50
Rot. Bonds20

About hexan-2-yl 2,2-di(hexan-2-yl)decanoate

hexan-2-yl 2,2-di(hexan-2-yl)decanoate (PubChem CID 50902139) has the molecular formula C28H56O2 and a molecular weight of 424.75 g/mol. Its IUPAC name is hexan-2-yl 2,2-di(hexan-2-yl)decanoate.

Molecular Properties

Compound Namehexan-2-yl 2,2-di(hexan-2-yl)decanoate
PubChem CID50902139
Molecular FormulaC28H56O2
Molecular Weight424.75 g/mol
Exact Mass424.43
IUPAC Namehexan-2-yl 2,2-di(hexan-2-yl)decanoate
SMILESCCCCCCCCC(C(=O)OC(C)CCCC)(C(C)CCCC)C(C)CCCC
InChIInChI=1S/C28H56O2/c1-8-12-16-17-18-19-23-28(24(5)20-13-9-2,25(6)21-14-10-3)27(29)30-26(7)22-15-11-4/h24-26H,8-23H2,1-7H3
InChIKeyCBNQWJASSHHYSY-UHFFFAOYSA-N
XLogP9.50
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds20
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.75
LogP ≤ 59.50
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

2-hydroxyethyl 2,2-di(heptan-2-yl)undecanoate
CID 21275971
tridecan-2-yl 2,2,2-trifluoroacetate
CID 536345
dioctan-2-yl 2,2-diethylpropanedioate
CID 91709739
pentacosan-2-yl acetate
CID 173416941
decan-2-yl 2,2,3,3,3-pentafluoropropanoate
CID 91691443
hexan-2-yl 2,2,3,3,3-pentafluoropropanoate
CID 91710304
hexan-2-yl acetate;methane
CID 159910641
1-O-heptyl 3-O-hexan-2-yl 2,2-diethylpropanedioate
CID 91709569
heptadecan-2-yl hydrogen carbonate
CID 87300493
CID 165051980
CID 165051980
hexan-2-yl 2-tert-butyl-2,4,4-trimethylpentanoate
CID 123624932
hexadecan-2-yl propanoate
CID 154494346

Frequently Asked Questions

What is the IUPAC name of hexan-2-yl 2,2-di(hexan-2-yl)decanoate?
The IUPAC name of hexan-2-yl 2,2-di(hexan-2-yl)decanoate (CID 50902139) is hexan-2-yl 2,2-di(hexan-2-yl)decanoate.
What is the SMILES notation for hexan-2-yl 2,2-di(hexan-2-yl)decanoate?
The canonical SMILES for hexan-2-yl 2,2-di(hexan-2-yl)decanoate is CCCCCCCCC(C(=O)OC(C)CCCC)(C(C)CCCC)C(C)CCCC.
What is the InChIKey of hexan-2-yl 2,2-di(hexan-2-yl)decanoate?
The InChIKey is CBNQWJASSHHYSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H56O2/c1-8-12-16-17-18-19-23-28(24(5)20-13-9-2,25(6)21-14-10-3)27(29)30-26(7)22-15-11-4/h24-26H,8-23H2,1-7H3.
What are the key properties of hexan-2-yl 2,2-di(hexan-2-yl)decanoate?
hexan-2-yl 2,2-di(hexan-2-yl)decanoate has a molecular weight of 424.75 g/mol, XLogP of 9.50, 20 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for hexan-2-yl 2,2-di(hexan-2-yl)decanoate is sourced from PubChem (CID 50902139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).