pentan-2-yl tetradecanoate

C19H38O2 — CID 18676710

IUPACpentan-2-yl tetradecanoate
SMILESCCCCCCCCCCCCCC(=O)OC(C)CCC
InChIInChI=1S/C19H38O2/c1-4-6-7-8-9-10-11-12-13-14-15-17-19(20)21-18(3)16-5-2/h18H,4-17H2,1-3H3
InChIKeyGRYZSSDACMKIFV-UHFFFAOYSA-N
MW298.51 g/mol
LogP6.42
Rot. Bonds15

About pentan-2-yl tetradecanoate

pentan-2-yl tetradecanoate (PubChem CID 18676710) has the molecular formula C19H38O2 and a molecular weight of 298.51 g/mol. Its IUPAC name is pentan-2-yl tetradecanoate.

Molecular Properties

Compound Namepentan-2-yl tetradecanoate
PubChem CID18676710
Molecular FormulaC19H38O2
Molecular Weight298.51 g/mol
Exact Mass298.29
IUPAC Namepentan-2-yl tetradecanoate
SMILESCCCCCCCCCCCCCC(=O)OC(C)CCC
InChIInChI=1S/C19H38O2/c1-4-6-7-8-9-10-11-12-13-14-15-17-19(20)21-18(3)16-5-2/h18H,4-17H2,1-3H3
InChIKeyGRYZSSDACMKIFV-UHFFFAOYSA-N
XLogP6.42
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500298.51
LogP ≤ 56.42
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

pentan-2-yl octadecanoate
CID 22644362
heptadecan-2-yl tetradecanoate
CID 54293612
nonan-2-yl undecanoate
CID 87368690
pentadecan-2-yl icosanoate
CID 162895127
henicosan-2-yl hexadecanoate
CID 87097147
octatriacontan-2-yl dodecanoate
CID 174214599
CID 165051980
CID 165051980
4-O-decan-2-yl 1-O-pentan-2-yl butanedioate
CID 91702306
4-hydroxybutan-2-yl octadecanoate
CID 71324433
dioctan-2-yl pentanedioate
CID 71404705
5-hydroxyhexan-2-yl decanoate
CID 170848666
pentan-2-yl 6-aminohexanoate
CID 102982561

Frequently Asked Questions

What is the IUPAC name of pentan-2-yl tetradecanoate?
The IUPAC name of pentan-2-yl tetradecanoate (CID 18676710) is pentan-2-yl tetradecanoate.
What is the SMILES notation for pentan-2-yl tetradecanoate?
The canonical SMILES for pentan-2-yl tetradecanoate is CCCCCCCCCCCCCC(=O)OC(C)CCC.
What is the InChIKey of pentan-2-yl tetradecanoate?
The InChIKey is GRYZSSDACMKIFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H38O2/c1-4-6-7-8-9-10-11-12-13-14-15-17-19(20)21-18(3)16-5-2/h18H,4-17H2,1-3H3.
What are the key properties of pentan-2-yl tetradecanoate?
pentan-2-yl tetradecanoate has a molecular weight of 298.51 g/mol, XLogP of 6.42, 15 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for pentan-2-yl tetradecanoate is sourced from PubChem (CID 18676710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).