3-heptyl-5-methoxy-2-[(Z)-3-(methoxymethyl)hept-3-enyl]cyclohexa-1,3-diene

C23H40O2 — CID 142283009

IUPAC3-heptyl-5-methoxy-2-[(Z)-3-(methoxymethyl)hept-3-enyl]cyclohexa-1,3-diene
SMILESCCC/C=C(/CCC1=CCC(OC)C=C1CCCCCCC)COC
InChIInChI=1S/C23H40O2/c1-5-7-9-10-11-13-22-18-23(25-4)17-16-21(22)15-14-20(19-24-3)12-8-6-2/h12,16,18,23H,5-11,13-15,17,19H2,1-4H3/b20-12-
InChIKeyGYNLOJQTUIJBED-NDENLUEZSA-N
MW348.57 g/mol
LogP6.77
Rot. Bonds14

About 3-heptyl-5-methoxy-2-[(Z)-3-(methoxymethyl)hept-3-enyl]cyclohexa-1,3-diene

3-heptyl-5-methoxy-2-[(Z)-3-(methoxymethyl)hept-3-enyl]cyclohexa-1,3-diene (PubChem CID 142283009) has the molecular formula C23H40O2 and a molecular weight of 348.57 g/mol. Its IUPAC name is 3-heptyl-5-methoxy-2-[(Z)-3-(methoxymethyl)hept-3-enyl]cyclohexa-1,3-diene.

Molecular Properties

Compound Name3-heptyl-5-methoxy-2-[(Z)-3-(methoxymethyl)hept-3-enyl]cyclohexa-1,3-diene
PubChem CID142283009
Molecular FormulaC23H40O2
Molecular Weight348.57 g/mol
Exact Mass348.30
IUPAC Name3-heptyl-5-methoxy-2-[(Z)-3-(methoxymethyl)hept-3-enyl]cyclohexa-1,3-diene
SMILESCCC/C=C(/CCC1=CCC(OC)C=C1CCCCCCC)COC
InChIInChI=1S/C23H40O2/c1-5-7-9-10-11-13-22-18-23(25-4)17-16-21(22)15-14-20(19-24-3)12-8-6-2/h12,16,18,23H,5-11,13-15,17,19H2,1-4H3/b20-12-
InChIKeyGYNLOJQTUIJBED-NDENLUEZSA-N
XLogP6.77
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.57
LogP ≤ 56.77
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 3-heptyl-5-methoxy-2-[(Z)-3-(methoxymethyl)hept-3-enyl]cyclohexa-1,3-diene?
The IUPAC name of 3-heptyl-5-methoxy-2-[(Z)-3-(methoxymethyl)hept-3-enyl]cyclohexa-1,3-diene (CID 142283009) is 3-heptyl-5-methoxy-2-[(Z)-3-(methoxymethyl)hept-3-enyl]cyclohexa-1,3-diene.
What is the SMILES notation for 3-heptyl-5-methoxy-2-[(Z)-3-(methoxymethyl)hept-3-enyl]cyclohexa-1,3-diene?
The canonical SMILES for 3-heptyl-5-methoxy-2-[(Z)-3-(methoxymethyl)hept-3-enyl]cyclohexa-1,3-diene is CCC/C=C(/CCC1=CCC(OC)C=C1CCCCCCC)COC.
What is the InChIKey of 3-heptyl-5-methoxy-2-[(Z)-3-(methoxymethyl)hept-3-enyl]cyclohexa-1,3-diene?
The InChIKey is GYNLOJQTUIJBED-NDENLUEZSA-N. The full InChI is InChI=1S/C23H40O2/c1-5-7-9-10-11-13-22-18-23(25-4)17-16-21(22)15-14-20(19-24-3)12-8-6-2/h12,16,18,23H,5-11,13-15,17,19H2,1-4H3/b20-12-.
What are the key properties of 3-heptyl-5-methoxy-2-[(Z)-3-(methoxymethyl)hept-3-enyl]cyclohexa-1,3-diene?
3-heptyl-5-methoxy-2-[(Z)-3-(methoxymethyl)hept-3-enyl]cyclohexa-1,3-diene has a molecular weight of 348.57 g/mol, XLogP of 6.77, 14 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-heptyl-5-methoxy-2-[(Z)-3-(methoxymethyl)hept-3-enyl]cyclohexa-1,3-diene is sourced from PubChem (CID 142283009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).