diheptyl 3-propan-2-yltetradecanedioate

C31H60O4 — CID 87116580

IUPACdiheptyl 3-propan-2-yltetradecanedioate
SMILESCCCCCCCOC(=O)CCCCCCCCCCC(CC(=O)OCCCCCCC)C(C)C
InChIInChI=1S/C31H60O4/c1-5-7-9-17-21-25-34-30(32)24-20-16-14-12-11-13-15-19-23-29(28(3)4)27-31(33)35-26-22-18-10-8-6-2/h28-29H,5-27H2,1-4H3
InChIKeyYLWJRAFYUKNBHS-UHFFFAOYSA-N
MW496.82 g/mol
LogP9.58
Rot. Bonds26

About diheptyl 3-propan-2-yltetradecanedioate

diheptyl 3-propan-2-yltetradecanedioate (PubChem CID 87116580) has the molecular formula C31H60O4 and a molecular weight of 496.82 g/mol. Its IUPAC name is diheptyl 3-propan-2-yltetradecanedioate.

Molecular Properties

Compound Namediheptyl 3-propan-2-yltetradecanedioate
PubChem CID87116580
Molecular FormulaC31H60O4
Molecular Weight496.82 g/mol
Exact Mass496.45
IUPAC Namediheptyl 3-propan-2-yltetradecanedioate
SMILESCCCCCCCOC(=O)CCCCCCCCCCC(CC(=O)OCCCCCCC)C(C)C
InChIInChI=1S/C31H60O4/c1-5-7-9-17-21-25-34-30(32)24-20-16-14-12-11-13-15-19-23-29(28(3)4)27-31(33)35-26-22-18-10-8-6-2/h28-29H,5-27H2,1-4H3
InChIKeyYLWJRAFYUKNBHS-UHFFFAOYSA-N
XLogP9.58
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds26
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.82
LogP ≤ 59.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

dipentyl 3-propan-2-yloctadecanedioate
CID 87116554
dioctyl 3-propan-2-yldodecanedioate
CID 87116326
dibutyl 3-propan-2-ylhexadecanedioate
CID 87117021
(14-hexadecanoyloxy-8-propan-2-yltetradecyl) hexadecanoate
CID 170848902
dipentyl 4-propan-2-ylheptadecanedioate
CID 87116716
bis(5-methylhexyl) 3-propan-2-ylicosanedioate
CID 87117200
bis(6-methylheptyl) 3-propan-2-ylhexadecanedioate
CID 87116950
(18-hexadecanoyloxy-8-methyl-11-propan-2-yloctadecyl) hexadecanoate
CID 170848916
dibutyl 4-propan-2-yltridecanedioate
CID 87116385
diheptyl 3-methyldodecanedioate
CID 87115928
9-methyldecyl decanoate
CID 139914420
36-methylheptatriacontyl dodecanoate
CID 170564142

Frequently Asked Questions

What is the IUPAC name of diheptyl 3-propan-2-yltetradecanedioate?
The IUPAC name of diheptyl 3-propan-2-yltetradecanedioate (CID 87116580) is diheptyl 3-propan-2-yltetradecanedioate.
What is the SMILES notation for diheptyl 3-propan-2-yltetradecanedioate?
The canonical SMILES for diheptyl 3-propan-2-yltetradecanedioate is CCCCCCCOC(=O)CCCCCCCCCCC(CC(=O)OCCCCCCC)C(C)C.
What is the InChIKey of diheptyl 3-propan-2-yltetradecanedioate?
The InChIKey is YLWJRAFYUKNBHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H60O4/c1-5-7-9-17-21-25-34-30(32)24-20-16-14-12-11-13-15-19-23-29(28(3)4)27-31(33)35-26-22-18-10-8-6-2/h28-29H,5-27H2,1-4H3.
What are the key properties of diheptyl 3-propan-2-yltetradecanedioate?
diheptyl 3-propan-2-yltetradecanedioate has a molecular weight of 496.82 g/mol, XLogP of 9.58, 26 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diheptyl 3-propan-2-yltetradecanedioate is sourced from PubChem (CID 87116580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).