(4-methyl-1-propan-2-yl-2-bicyclo[3.1.0]hexanyl) hexadecanoate

C26H48O2 — CID 146021103

IUPAC(4-methyl-1-propan-2-yl-2-bicyclo[3.1.0]hexanyl) hexadecanoate
SMILESCCCCCCCCCCCCCCCC(=O)OC1CC(C)C2CC12C(C)C
InChIInChI=1S/C26H48O2/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-25(27)28-24-19-22(4)23-20-26(23,24)21(2)3/h21-24H,5-20H2,1-4H3
InChIKeyKBCIKKMDHIDVDD-UHFFFAOYSA-N
MW392.67 g/mol
LogP8.08
Rot. Bonds16

About (4-methyl-1-propan-2-yl-2-bicyclo[3.1.0]hexanyl) hexadecanoate

(4-methyl-1-propan-2-yl-2-bicyclo[3.1.0]hexanyl) hexadecanoate (PubChem CID 146021103) has the molecular formula C26H48O2 and a molecular weight of 392.67 g/mol. Its IUPAC name is (4-methyl-1-propan-2-yl-2-bicyclo[3.1.0]hexanyl) hexadecanoate.

Molecular Properties

Compound Name(4-methyl-1-propan-2-yl-2-bicyclo[3.1.0]hexanyl) hexadecanoate
PubChem CID146021103
Molecular FormulaC26H48O2
Molecular Weight392.67 g/mol
Exact Mass392.37
IUPAC Name(4-methyl-1-propan-2-yl-2-bicyclo[3.1.0]hexanyl) hexadecanoate
SMILESCCCCCCCCCCCCCCCC(=O)OC1CC(C)C2CC12C(C)C
InChIInChI=1S/C26H48O2/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-25(27)28-24-19-22(4)23-20-26(23,24)21(2)3/h21-24H,5-20H2,1-4H3
InChIKeyKBCIKKMDHIDVDD-UHFFFAOYSA-N
XLogP8.08
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.67
LogP ≤ 58.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (4-methyl-1-propan-2-yl-2-bicyclo[3.1.0]hexanyl) hexadecanoate with MolForge

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Launch Full Analysis

Related Compounds

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CID 74221302
(4-docosanoyloxyoxolan-3-yl) docosanoate
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[1,3-di(propan-2-yl)-2H-imidazol-2-yl] octanoate
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[(2S,3R,5S,6S)-2,3,4,5,6-pentahydroxycyclohexyl] dodecanoate
CID 101479757
cyclobutyl pentadecanoate
CID 46229794
[(2R,3S,5R,6R)-2,3,4,5,6-pentahydroxycyclohexyl] dodecanoate
CID 102152298
(2,3,4,5,6-pentahydroxycyclohexyl) dodecanoate
CID 164776701
bis(2,2,6,6-tetrakis-decylpiperidin-4-yl) hexanedioate
CID 150982146
[4,6-di(octanoyloxy)-1,3,5-trioxan-2-yl] octanoate
CID 58711194
[(1R,4S,6R)-1,3,3-trimethyl-2-oxabicyclo[2.2.2]octan-6-yl] heptanoate
CID 101195112

Frequently Asked Questions

What is the IUPAC name of (4-methyl-1-propan-2-yl-2-bicyclo[3.1.0]hexanyl) hexadecanoate?
The IUPAC name of (4-methyl-1-propan-2-yl-2-bicyclo[3.1.0]hexanyl) hexadecanoate (CID 146021103) is (4-methyl-1-propan-2-yl-2-bicyclo[3.1.0]hexanyl) hexadecanoate.
What is the SMILES notation for (4-methyl-1-propan-2-yl-2-bicyclo[3.1.0]hexanyl) hexadecanoate?
The canonical SMILES for (4-methyl-1-propan-2-yl-2-bicyclo[3.1.0]hexanyl) hexadecanoate is CCCCCCCCCCCCCCCC(=O)OC1CC(C)C2CC12C(C)C.
What is the InChIKey of (4-methyl-1-propan-2-yl-2-bicyclo[3.1.0]hexanyl) hexadecanoate?
The InChIKey is KBCIKKMDHIDVDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H48O2/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-25(27)28-24-19-22(4)23-20-26(23,24)21(2)3/h21-24H,5-20H2,1-4H3.
What are the key properties of (4-methyl-1-propan-2-yl-2-bicyclo[3.1.0]hexanyl) hexadecanoate?
(4-methyl-1-propan-2-yl-2-bicyclo[3.1.0]hexanyl) hexadecanoate has a molecular weight of 392.67 g/mol, XLogP of 8.08, 16 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methyl-1-propan-2-yl-2-bicyclo[3.1.0]hexanyl) hexadecanoate is sourced from PubChem (CID 146021103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).