(8-hexyl-10-methylidenehenicosan-7-yl) dodecanoate

C40H78O2 — CID 88553036

IUPAC(8-hexyl-10-methylidenehenicosan-7-yl) dodecanoate
SMILESC=C(CCCCCCCCCCC)CC(CCCCCC)C(CCCCCC)OC(=O)CCCCCCCCCCC
InChIInChI=1S/C40H78O2/c1-6-10-14-18-20-22-24-26-28-32-37(5)36-38(33-29-16-12-8-3)39(34-30-17-13-9-4)42-40(41)35-31-27-25-23-21-19-15-11-7-2/h38-39H,5-36H2,1-4H3
InChIKeyZHBBPFMFZKHZCD-UHFFFAOYSA-N
MW591.06 g/mol
LogP14.24
Rot. Bonds34

About (8-hexyl-10-methylidenehenicosan-7-yl) dodecanoate

(8-hexyl-10-methylidenehenicosan-7-yl) dodecanoate (PubChem CID 88553036) has the molecular formula C40H78O2 and a molecular weight of 591.06 g/mol. Its IUPAC name is (8-hexyl-10-methylidenehenicosan-7-yl) dodecanoate.

Molecular Properties

Compound Name(8-hexyl-10-methylidenehenicosan-7-yl) dodecanoate
PubChem CID88553036
Molecular FormulaC40H78O2
Molecular Weight591.06 g/mol
Exact Mass590.60
IUPAC Name(8-hexyl-10-methylidenehenicosan-7-yl) dodecanoate
SMILESC=C(CCCCCCCCCCC)CC(CCCCCC)C(CCCCCC)OC(=O)CCCCCCCCCCC
InChIInChI=1S/C40H78O2/c1-6-10-14-18-20-22-24-26-28-32-37(5)36-38(33-29-16-12-8-3)39(34-30-17-13-9-4)42-40(41)35-31-27-25-23-21-19-15-11-7-2/h38-39H,5-36H2,1-4H3
InChIKeyZHBBPFMFZKHZCD-UHFFFAOYSA-N
XLogP14.24
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds34
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.06
LogP ≤ 514.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (8-hexyl-10-methylidenehenicosan-7-yl) dodecanoate?
The IUPAC name of (8-hexyl-10-methylidenehenicosan-7-yl) dodecanoate (CID 88553036) is (8-hexyl-10-methylidenehenicosan-7-yl) dodecanoate.
What is the SMILES notation for (8-hexyl-10-methylidenehenicosan-7-yl) dodecanoate?
The canonical SMILES for (8-hexyl-10-methylidenehenicosan-7-yl) dodecanoate is C=C(CCCCCCCCCCC)CC(CCCCCC)C(CCCCCC)OC(=O)CCCCCCCCCCC.
What is the InChIKey of (8-hexyl-10-methylidenehenicosan-7-yl) dodecanoate?
The InChIKey is ZHBBPFMFZKHZCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H78O2/c1-6-10-14-18-20-22-24-26-28-32-37(5)36-38(33-29-16-12-8-3)39(34-30-17-13-9-4)42-40(41)35-31-27-25-23-21-19-15-11-7-2/h38-39H,5-36H2,1-4H3.
What are the key properties of (8-hexyl-10-methylidenehenicosan-7-yl) dodecanoate?
(8-hexyl-10-methylidenehenicosan-7-yl) dodecanoate has a molecular weight of 591.06 g/mol, XLogP of 14.24, 34 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (8-hexyl-10-methylidenehenicosan-7-yl) dodecanoate is sourced from PubChem (CID 88553036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).