2-butan-2-yloxy-5-[(E)-2-[4-[2-[4-(2-ethylhexoxy)-3,5-dimethoxycyclohex-3-en-1-yl]ethyl]cyclohex-3-en-1-yl]ethenyl]-1,3-dimethoxycyclohexa-1,3-diene

C38H62O6 — CID 71043979

IUPAC2-butan-2-yloxy-5-[(E)-2-[4-[2-[4-(2-ethylhexoxy)-3,5-dimethoxycyclohex-3-en-1-yl]ethyl]cyclohex-3-en-1-yl]ethenyl]-1,3-dimethoxycyclohexa-1,3-diene
SMILESCCCCC(CC)COC1=C(OC)CC(CCC2=CCC(/C=C/C3C=C(OC)C(OC(C)CC)=C(OC)C3)CC2)CC1OC
InChIInChI=1S/C38H62O6/c1-9-12-13-28(11-3)26-43-37-33(39-5)22-31(23-34(37)40-6)20-18-29-14-16-30(17-15-29)19-21-32-24-35(41-7)38(36(25-32)42-8)44-27(4)10-2/h14,19,21,24,27-28,30-33H,9-13,15-18,20,22-23,25-26H2,1-8H3/b21-19+
InChIKeyXTTURKWXMVFADX-XUTLUUPISA-N
MW614.91 g/mol
LogP9.79
Rot. Bonds19

About 2-butan-2-yloxy-5-[(E)-2-[4-[2-[4-(2-ethylhexoxy)-3,5-dimethoxycyclohex-3-en-1-yl]ethyl]cyclohex-3-en-1-yl]ethenyl]-1,3-dimethoxycyclohexa-1,3-diene

2-butan-2-yloxy-5-[(E)-2-[4-[2-[4-(2-ethylhexoxy)-3,5-dimethoxycyclohex-3-en-1-yl]ethyl]cyclohex-3-en-1-yl]ethenyl]-1,3-dimethoxycyclohexa-1,3-diene (PubChem CID 71043979) has the molecular formula C38H62O6 and a molecular weight of 614.91 g/mol. Its IUPAC name is 2-butan-2-yloxy-5-[(E)-2-[4-[2-[4-(2-ethylhexoxy)-3,5-dimethoxycyclohex-3-en-1-yl]ethyl]cyclohex-3-en-1-yl]ethenyl]-1,3-dimethoxycyclohexa-1,3-diene.

Molecular Properties

Compound Name2-butan-2-yloxy-5-[(E)-2-[4-[2-[4-(2-ethylhexoxy)-3,5-dimethoxycyclohex-3-en-1-yl]ethyl]cyclohex-3-en-1-yl]ethenyl]-1,3-dimethoxycyclohexa-1,3-diene
PubChem CID71043979
Molecular FormulaC38H62O6
Molecular Weight614.91 g/mol
Exact Mass614.45
IUPAC Name2-butan-2-yloxy-5-[(E)-2-[4-[2-[4-(2-ethylhexoxy)-3,5-dimethoxycyclohex-3-en-1-yl]ethyl]cyclohex-3-en-1-yl]ethenyl]-1,3-dimethoxycyclohexa-1,3-diene
SMILESCCCCC(CC)COC1=C(OC)CC(CCC2=CCC(/C=C/C3C=C(OC)C(OC(C)CC)=C(OC)C3)CC2)CC1OC
InChIInChI=1S/C38H62O6/c1-9-12-13-28(11-3)26-43-37-33(39-5)22-31(23-34(37)40-6)20-18-29-14-16-30(17-15-29)19-21-32-24-35(41-7)38(36(25-32)42-8)44-27(4)10-2/h14,19,21,24,27-28,30-33H,9-13,15-18,20,22-23,25-26H2,1-8H3/b21-19+
InChIKeyXTTURKWXMVFADX-XUTLUUPISA-N
XLogP9.79
TPSA55.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds19
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.91
LogP ≤ 59.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-butan-2-yloxy-5-[(E)-2-[4-[2-[4-(2-ethylhexoxy)-3,5-dimethoxycyclohex-3-en-1-yl]ethyl]cyclohex-3-en-1-yl]ethenyl]-1,3-dimethoxycyclohexa-1,3-diene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-butan-2-yloxy-5-[(E)-2-[4-[2-[4-(2-ethylhexoxy)-3,5-dimethoxycyclohex-3-en-1-yl]ethyl]cyclohex-3-en-1-yl]ethenyl]-1,3-dimethoxycyclohexa-1,3-diene?
The IUPAC name of 2-butan-2-yloxy-5-[(E)-2-[4-[2-[4-(2-ethylhexoxy)-3,5-dimethoxycyclohex-3-en-1-yl]ethyl]cyclohex-3-en-1-yl]ethenyl]-1,3-dimethoxycyclohexa-1,3-diene (CID 71043979) is 2-butan-2-yloxy-5-[(E)-2-[4-[2-[4-(2-ethylhexoxy)-3,5-dimethoxycyclohex-3-en-1-yl]ethyl]cyclohex-3-en-1-yl]ethenyl]-1,3-dimethoxycyclohexa-1,3-diene.
What is the SMILES notation for 2-butan-2-yloxy-5-[(E)-2-[4-[2-[4-(2-ethylhexoxy)-3,5-dimethoxycyclohex-3-en-1-yl]ethyl]cyclohex-3-en-1-yl]ethenyl]-1,3-dimethoxycyclohexa-1,3-diene?
The canonical SMILES for 2-butan-2-yloxy-5-[(E)-2-[4-[2-[4-(2-ethylhexoxy)-3,5-dimethoxycyclohex-3-en-1-yl]ethyl]cyclohex-3-en-1-yl]ethenyl]-1,3-dimethoxycyclohexa-1,3-diene is CCCCC(CC)COC1=C(OC)CC(CCC2=CCC(/C=C/C3C=C(OC)C(OC(C)CC)=C(OC)C3)CC2)CC1OC.
What is the InChIKey of 2-butan-2-yloxy-5-[(E)-2-[4-[2-[4-(2-ethylhexoxy)-3,5-dimethoxycyclohex-3-en-1-yl]ethyl]cyclohex-3-en-1-yl]ethenyl]-1,3-dimethoxycyclohexa-1,3-diene?
The InChIKey is XTTURKWXMVFADX-XUTLUUPISA-N. The full InChI is InChI=1S/C38H62O6/c1-9-12-13-28(11-3)26-43-37-33(39-5)22-31(23-34(37)40-6)20-18-29-14-16-30(17-15-29)19-21-32-24-35(41-7)38(36(25-32)42-8)44-27(4)10-2/h14,19,21,24,27-28,30-33H,9-13,15-18,20,22-23,25-26H2,1-8H3/b21-19+.
What are the key properties of 2-butan-2-yloxy-5-[(E)-2-[4-[2-[4-(2-ethylhexoxy)-3,5-dimethoxycyclohex-3-en-1-yl]ethyl]cyclohex-3-en-1-yl]ethenyl]-1,3-dimethoxycyclohexa-1,3-diene?
2-butan-2-yloxy-5-[(E)-2-[4-[2-[4-(2-ethylhexoxy)-3,5-dimethoxycyclohex-3-en-1-yl]ethyl]cyclohex-3-en-1-yl]ethenyl]-1,3-dimethoxycyclohexa-1,3-diene has a molecular weight of 614.91 g/mol, XLogP of 9.79, 19 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butan-2-yloxy-5-[(E)-2-[4-[2-[4-(2-ethylhexoxy)-3,5-dimethoxycyclohex-3-en-1-yl]ethyl]cyclohex-3-en-1-yl]ethenyl]-1,3-dimethoxycyclohexa-1,3-diene is sourced from PubChem (CID 71043979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).