heptyl 5-[3-(5-heptoxy-5-oxopentoxy)-5-(hydroxymethyl)-6-methylcyclohexa-2,4-dien-1-yl]oxypentanoate

C32H56O7 — CID 166142906

IUPACheptyl 5-[3-(5-heptoxy-5-oxopentoxy)-5-(hydroxymethyl)-6-methylcyclohexa-2,4-dien-1-yl]oxypentanoate
SMILESCCCCCCCOC(=O)CCCCOC1=CC(OCCCCC(=O)OCCCCCCC)C(C)C(CO)=C1
InChIInChI=1S/C32H56O7/c1-4-6-8-10-14-22-38-31(34)18-12-16-20-36-29-24-28(26-33)27(3)30(25-29)37-21-17-13-19-32(35)39-23-15-11-9-7-5-2/h24-25,27,30,33H,4-23,26H2,1-3H3
InChIKeyGIVVTMMPTUZFQR-UHFFFAOYSA-N
MW552.79 g/mol
LogP7.21
Rot. Bonds25

About heptyl 5-[3-(5-heptoxy-5-oxopentoxy)-5-(hydroxymethyl)-6-methylcyclohexa-2,4-dien-1-yl]oxypentanoate

heptyl 5-[3-(5-heptoxy-5-oxopentoxy)-5-(hydroxymethyl)-6-methylcyclohexa-2,4-dien-1-yl]oxypentanoate (PubChem CID 166142906) has the molecular formula C32H56O7 and a molecular weight of 552.79 g/mol. Its IUPAC name is heptyl 5-[3-(5-heptoxy-5-oxopentoxy)-5-(hydroxymethyl)-6-methylcyclohexa-2,4-dien-1-yl]oxypentanoate.

Molecular Properties

Compound Nameheptyl 5-[3-(5-heptoxy-5-oxopentoxy)-5-(hydroxymethyl)-6-methylcyclohexa-2,4-dien-1-yl]oxypentanoate
PubChem CID166142906
Molecular FormulaC32H56O7
Molecular Weight552.79 g/mol
Exact Mass552.40
IUPAC Nameheptyl 5-[3-(5-heptoxy-5-oxopentoxy)-5-(hydroxymethyl)-6-methylcyclohexa-2,4-dien-1-yl]oxypentanoate
SMILESCCCCCCCOC(=O)CCCCOC1=CC(OCCCCC(=O)OCCCCCCC)C(C)C(CO)=C1
InChIInChI=1S/C32H56O7/c1-4-6-8-10-14-22-38-31(34)18-12-16-20-36-29-24-28(26-33)27(3)30(25-29)37-21-17-13-19-32(35)39-23-15-11-9-7-5-2/h24-25,27,30,33H,4-23,26H2,1-3H3
InChIKeyGIVVTMMPTUZFQR-UHFFFAOYSA-N
XLogP7.21
TPSA91.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds25
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.79
LogP ≤ 57.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of heptyl 5-[3-(5-heptoxy-5-oxopentoxy)-5-(hydroxymethyl)-6-methylcyclohexa-2,4-dien-1-yl]oxypentanoate?
The IUPAC name of heptyl 5-[3-(5-heptoxy-5-oxopentoxy)-5-(hydroxymethyl)-6-methylcyclohexa-2,4-dien-1-yl]oxypentanoate (CID 166142906) is heptyl 5-[3-(5-heptoxy-5-oxopentoxy)-5-(hydroxymethyl)-6-methylcyclohexa-2,4-dien-1-yl]oxypentanoate.
What is the SMILES notation for heptyl 5-[3-(5-heptoxy-5-oxopentoxy)-5-(hydroxymethyl)-6-methylcyclohexa-2,4-dien-1-yl]oxypentanoate?
The canonical SMILES for heptyl 5-[3-(5-heptoxy-5-oxopentoxy)-5-(hydroxymethyl)-6-methylcyclohexa-2,4-dien-1-yl]oxypentanoate is CCCCCCCOC(=O)CCCCOC1=CC(OCCCCC(=O)OCCCCCCC)C(C)C(CO)=C1.
What is the InChIKey of heptyl 5-[3-(5-heptoxy-5-oxopentoxy)-5-(hydroxymethyl)-6-methylcyclohexa-2,4-dien-1-yl]oxypentanoate?
The InChIKey is GIVVTMMPTUZFQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H56O7/c1-4-6-8-10-14-22-38-31(34)18-12-16-20-36-29-24-28(26-33)27(3)30(25-29)37-21-17-13-19-32(35)39-23-15-11-9-7-5-2/h24-25,27,30,33H,4-23,26H2,1-3H3.
What are the key properties of heptyl 5-[3-(5-heptoxy-5-oxopentoxy)-5-(hydroxymethyl)-6-methylcyclohexa-2,4-dien-1-yl]oxypentanoate?
heptyl 5-[3-(5-heptoxy-5-oxopentoxy)-5-(hydroxymethyl)-6-methylcyclohexa-2,4-dien-1-yl]oxypentanoate has a molecular weight of 552.79 g/mol, XLogP of 7.21, 25 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for heptyl 5-[3-(5-heptoxy-5-oxopentoxy)-5-(hydroxymethyl)-6-methylcyclohexa-2,4-dien-1-yl]oxypentanoate is sourced from PubChem (CID 166142906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).