methyl 2-(5,5-dioctadecoxycyclohexa-1,3-dien-1-yl)acetate

C45H84O4 — CID 86704417

IUPACmethyl 2-(5,5-dioctadecoxycyclohexa-1,3-dien-1-yl)acetate
SMILESCCCCCCCCCCCCCCCCCCOC1(OCCCCCCCCCCCCCCCCCC)C=CC=C(CC(=O)OC)C1
InChIInChI=1S/C45H84O4/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-39-48-45(38-36-37-43(42-45)41-44(46)47-3)49-40-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h36-38H,4-35,39-42H2,1-3H3
InChIKeyPZVHYRTVZWOVST-UHFFFAOYSA-N
MW689.16 g/mol
LogP14.69
Rot. Bonds38

About methyl 2-(5,5-dioctadecoxycyclohexa-1,3-dien-1-yl)acetate

methyl 2-(5,5-dioctadecoxycyclohexa-1,3-dien-1-yl)acetate (PubChem CID 86704417) has the molecular formula C45H84O4 and a molecular weight of 689.16 g/mol. Its IUPAC name is methyl 2-(5,5-dioctadecoxycyclohexa-1,3-dien-1-yl)acetate.

Molecular Properties

Compound Namemethyl 2-(5,5-dioctadecoxycyclohexa-1,3-dien-1-yl)acetate
PubChem CID86704417
Molecular FormulaC45H84O4
Molecular Weight689.16 g/mol
Exact Mass688.64
IUPAC Namemethyl 2-(5,5-dioctadecoxycyclohexa-1,3-dien-1-yl)acetate
SMILESCCCCCCCCCCCCCCCCCCOC1(OCCCCCCCCCCCCCCCCCC)C=CC=C(CC(=O)OC)C1
InChIInChI=1S/C45H84O4/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-39-48-45(38-36-37-43(42-45)41-44(46)47-3)49-40-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h36-38H,4-35,39-42H2,1-3H3
InChIKeyPZVHYRTVZWOVST-UHFFFAOYSA-N
XLogP14.69
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds38
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500689.16
LogP ≤ 514.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(5,5-dioctadecoxycyclohexa-1,3-dien-1-yl)acetate?
The IUPAC name of methyl 2-(5,5-dioctadecoxycyclohexa-1,3-dien-1-yl)acetate (CID 86704417) is methyl 2-(5,5-dioctadecoxycyclohexa-1,3-dien-1-yl)acetate.
What is the SMILES notation for methyl 2-(5,5-dioctadecoxycyclohexa-1,3-dien-1-yl)acetate?
The canonical SMILES for methyl 2-(5,5-dioctadecoxycyclohexa-1,3-dien-1-yl)acetate is CCCCCCCCCCCCCCCCCCOC1(OCCCCCCCCCCCCCCCCCC)C=CC=C(CC(=O)OC)C1.
What is the InChIKey of methyl 2-(5,5-dioctadecoxycyclohexa-1,3-dien-1-yl)acetate?
The InChIKey is PZVHYRTVZWOVST-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H84O4/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-39-48-45(38-36-37-43(42-45)41-44(46)47-3)49-40-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h36-38H,4-35,39-42H2,1-3H3.
What are the key properties of methyl 2-(5,5-dioctadecoxycyclohexa-1,3-dien-1-yl)acetate?
methyl 2-(5,5-dioctadecoxycyclohexa-1,3-dien-1-yl)acetate has a molecular weight of 689.16 g/mol, XLogP of 14.69, 38 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(5,5-dioctadecoxycyclohexa-1,3-dien-1-yl)acetate is sourced from PubChem (CID 86704417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).