heptan-2-yl 4-(1,1-dicyano-3-propylhexan-2-yl)benzoate

C25H36N2O2 — CID 175451776

IUPACheptan-2-yl 4-(1,1-dicyano-3-propylhexan-2-yl)benzoate
SMILESCCCCCC(C)OC(=O)c1ccc(C(C(C#N)C#N)C(CCC)CCC)cc1
InChIInChI=1S/C25H36N2O2/c1-5-8-9-12-19(4)29-25(28)22-15-13-21(14-16-22)24(23(17-26)18-27)20(10-6-2)11-7-3/h13-16,19-20,23-24H,5-12H2,1-4H3
InChIKeyAVPRBRHDLAKNHQ-UHFFFAOYSA-N
MW396.58 g/mol
LogP6.78
Rot. Bonds13

About heptan-2-yl 4-(1,1-dicyano-3-propylhexan-2-yl)benzoate

heptan-2-yl 4-(1,1-dicyano-3-propylhexan-2-yl)benzoate (PubChem CID 175451776) has the molecular formula C25H36N2O2 and a molecular weight of 396.58 g/mol. Its IUPAC name is heptan-2-yl 4-(1,1-dicyano-3-propylhexan-2-yl)benzoate.

Molecular Properties

Compound Nameheptan-2-yl 4-(1,1-dicyano-3-propylhexan-2-yl)benzoate
PubChem CID175451776
Molecular FormulaC25H36N2O2
Molecular Weight396.58 g/mol
Exact Mass396.28
IUPAC Nameheptan-2-yl 4-(1,1-dicyano-3-propylhexan-2-yl)benzoate
SMILESCCCCCC(C)OC(=O)c1ccc(C(C(C#N)C#N)C(CCC)CCC)cc1
InChIInChI=1S/C25H36N2O2/c1-5-8-9-12-19(4)29-25(28)22-15-13-21(14-16-22)24(23(17-26)18-27)20(10-6-2)11-7-3/h13-16,19-20,23-24H,5-12H2,1-4H3
InChIKeyAVPRBRHDLAKNHQ-UHFFFAOYSA-N
XLogP6.78
TPSA73.88 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.58
LogP ≤ 56.78
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

didecan-2-yl benzene-1,4-dicarboxylate
CID 91724696
[(2S)-heptan-2-yl] 4-[4-[4-[(2S)-heptan-2-yl]oxycarbonylphenyl]phenyl]benzoate
CID 70011621
octan-2-yl 4-cyanobenzoate
CID 582576
[(2S)-octan-2-yl] 4-[4-[4-[(2R)-octan-2-yl]oxycarbonylphenyl]phenyl]benzoate
CID 7154596
[(2S)-octan-2-yl] 4-[4-[(2S)-octan-2-yl]oxycarbonylphenyl]benzoate
CID 102491977
[(2R)-octan-2-yl] 4-methylbenzoate
CID 15358408
4-O-decan-2-yl 1-O-ethyl benzene-1,4-dicarboxylate
CID 91727080
heptan-2-yl 4-[4-[4-[(2S)-heptan-2-yl]oxycarbonylphenyl]piperazin-1-yl]benzoate
CID 18655697
[(2R)-nonan-2-yl] 4-ethynylbenzoate
CID 13008221
pentan-2-yl 4-propan-2-ylbenzoate
CID 121443905
4-O-heptan-2-yl 1-O-tridecyl benzene-1,4-dicarboxylate
CID 91724728
heptan-2-yl 6-oxopyran-3-carboxylate
CID 122423288

Frequently Asked Questions

What is the IUPAC name of heptan-2-yl 4-(1,1-dicyano-3-propylhexan-2-yl)benzoate?
The IUPAC name of heptan-2-yl 4-(1,1-dicyano-3-propylhexan-2-yl)benzoate (CID 175451776) is heptan-2-yl 4-(1,1-dicyano-3-propylhexan-2-yl)benzoate.
What is the SMILES notation for heptan-2-yl 4-(1,1-dicyano-3-propylhexan-2-yl)benzoate?
The canonical SMILES for heptan-2-yl 4-(1,1-dicyano-3-propylhexan-2-yl)benzoate is CCCCCC(C)OC(=O)c1ccc(C(C(C#N)C#N)C(CCC)CCC)cc1.
What is the InChIKey of heptan-2-yl 4-(1,1-dicyano-3-propylhexan-2-yl)benzoate?
The InChIKey is AVPRBRHDLAKNHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36N2O2/c1-5-8-9-12-19(4)29-25(28)22-15-13-21(14-16-22)24(23(17-26)18-27)20(10-6-2)11-7-3/h13-16,19-20,23-24H,5-12H2,1-4H3.
What are the key properties of heptan-2-yl 4-(1,1-dicyano-3-propylhexan-2-yl)benzoate?
heptan-2-yl 4-(1,1-dicyano-3-propylhexan-2-yl)benzoate has a molecular weight of 396.58 g/mol, XLogP of 6.78, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for heptan-2-yl 4-(1,1-dicyano-3-propylhexan-2-yl)benzoate is sourced from PubChem (CID 175451776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).