decyl 2-hexan-2-yltetradecanoate

C30H60O2 — CID 87072670

IUPACdecyl 2-hexan-2-yltetradecanoate
SMILESCCCCCCCCCCCCC(C(=O)OCCCCCCCCCC)C(C)CCCC
InChIInChI=1S/C30H60O2/c1-5-8-11-13-15-17-18-19-21-23-26-29(28(4)25-10-7-3)30(31)32-27-24-22-20-16-14-12-9-6-2/h28-29H,5-27H2,1-4H3
InChIKeyUBLSVHPNWROQOU-UHFFFAOYSA-N
MW452.81 g/mol
LogP10.42
Rot. Bonds25

About decyl 2-hexan-2-yltetradecanoate

decyl 2-hexan-2-yltetradecanoate (PubChem CID 87072670) has the molecular formula C30H60O2 and a molecular weight of 452.81 g/mol. Its IUPAC name is decyl 2-hexan-2-yltetradecanoate.

Molecular Properties

Compound Namedecyl 2-hexan-2-yltetradecanoate
PubChem CID87072670
Molecular FormulaC30H60O2
Molecular Weight452.81 g/mol
Exact Mass452.46
IUPAC Namedecyl 2-hexan-2-yltetradecanoate
SMILESCCCCCCCCCCCCC(C(=O)OCCCCCCCCCC)C(C)CCCC
InChIInChI=1S/C30H60O2/c1-5-8-11-13-15-17-18-19-21-23-26-29(28(4)25-10-7-3)30(31)32-27-24-22-20-16-14-12-9-6-2/h28-29H,5-27H2,1-4H3
InChIKeyUBLSVHPNWROQOU-UHFFFAOYSA-N
XLogP10.42
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds25
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.81
LogP ≤ 510.42
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-(1-hexoxy-1-oxopropan-2-yl)hexanoic acid
CID 141208377
hexadecyl 2-octan-3-ylhexadecanoate
CID 175358963
hexyl 2-methyldodecanoate
CID 174392697
dodecyl 2-methyltetradecanoate
CID 88541423
3-methyl-2-tetradecylhenicosanamide
CID 175222412
octyl 2-butyldocosanoate
CID 174740469
dodecyl 2-methylhexanoate
CID 20682052
decyl 2-methylhexanoate
CID 86220664
trioctyl henicosane-1,4,5-tricarboxylate
CID 139924400
dipropyl 2-heptan-2-ylbutanedioate
CID 174544236
dipentyl 2-propan-2-yltetradecanedioate
CID 87116289
dioctyl 2,3-dimethyldodecanedioate
CID 87116170

Frequently Asked Questions

What is the IUPAC name of decyl 2-hexan-2-yltetradecanoate?
The IUPAC name of decyl 2-hexan-2-yltetradecanoate (CID 87072670) is decyl 2-hexan-2-yltetradecanoate.
What is the SMILES notation for decyl 2-hexan-2-yltetradecanoate?
The canonical SMILES for decyl 2-hexan-2-yltetradecanoate is CCCCCCCCCCCCC(C(=O)OCCCCCCCCCC)C(C)CCCC.
What is the InChIKey of decyl 2-hexan-2-yltetradecanoate?
The InChIKey is UBLSVHPNWROQOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H60O2/c1-5-8-11-13-15-17-18-19-21-23-26-29(28(4)25-10-7-3)30(31)32-27-24-22-20-16-14-12-9-6-2/h28-29H,5-27H2,1-4H3.
What are the key properties of decyl 2-hexan-2-yltetradecanoate?
decyl 2-hexan-2-yltetradecanoate has a molecular weight of 452.81 g/mol, XLogP of 10.42, 25 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for decyl 2-hexan-2-yltetradecanoate is sourced from PubChem (CID 87072670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).