7-[3-[2-[3,5-bis(ethoxymethoxy)phenyl]ethenyl]phenyl]-2-methylhept-6-en-3-ol

C28H38O5 — CID 57101221

IUPAC7-[3-[2-[3,5-bis(ethoxymethoxy)phenyl]ethenyl]phenyl]-2-methylhept-6-en-3-ol
SMILESCCOCOc1cc(C=Cc2cccc(C=CCCC(O)C(C)C)c2)cc(OCOCC)c1
InChIInChI=1S/C28H38O5/c1-5-30-20-32-26-17-25(18-27(19-26)33-21-31-6-2)15-14-24-12-9-11-23(16-24)10-7-8-13-28(29)22(3)4/h7,9-12,14-19,22,28-29H,5-6,8,13,20-21H2,1-4H3
InChIKeyHZWODCVOAZPSON-UHFFFAOYSA-N
MW454.61 g/mol
LogP6.41
Rot. Bonds15

About 7-[3-[2-[3,5-bis(ethoxymethoxy)phenyl]ethenyl]phenyl]-2-methylhept-6-en-3-ol

7-[3-[2-[3,5-bis(ethoxymethoxy)phenyl]ethenyl]phenyl]-2-methylhept-6-en-3-ol (PubChem CID 57101221) has the molecular formula C28H38O5 and a molecular weight of 454.61 g/mol. Its IUPAC name is 7-[3-[2-[3,5-bis(ethoxymethoxy)phenyl]ethenyl]phenyl]-2-methylhept-6-en-3-ol.

Molecular Properties

Compound Name7-[3-[2-[3,5-bis(ethoxymethoxy)phenyl]ethenyl]phenyl]-2-methylhept-6-en-3-ol
PubChem CID57101221
Molecular FormulaC28H38O5
Molecular Weight454.61 g/mol
Exact Mass454.27
IUPAC Name7-[3-[2-[3,5-bis(ethoxymethoxy)phenyl]ethenyl]phenyl]-2-methylhept-6-en-3-ol
SMILESCCOCOc1cc(C=Cc2cccc(C=CCCC(O)C(C)C)c2)cc(OCOCC)c1
InChIInChI=1S/C28H38O5/c1-5-30-20-32-26-17-25(18-27(19-26)33-21-31-6-2)15-14-24-12-9-11-23(16-24)10-7-8-13-28(29)22(3)4/h7,9-12,14-19,22,28-29H,5-6,8,13,20-21H2,1-4H3
InChIKeyHZWODCVOAZPSON-UHFFFAOYSA-N
XLogP6.41
TPSA57.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.61
LogP ≤ 56.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-[3-[2-[3,5-bis(ethoxymethoxy)phenyl]ethenyl]phenyl]-2-methylhept-6-en-3-ol?
The IUPAC name of 7-[3-[2-[3,5-bis(ethoxymethoxy)phenyl]ethenyl]phenyl]-2-methylhept-6-en-3-ol (CID 57101221) is 7-[3-[2-[3,5-bis(ethoxymethoxy)phenyl]ethenyl]phenyl]-2-methylhept-6-en-3-ol.
What is the SMILES notation for 7-[3-[2-[3,5-bis(ethoxymethoxy)phenyl]ethenyl]phenyl]-2-methylhept-6-en-3-ol?
The canonical SMILES for 7-[3-[2-[3,5-bis(ethoxymethoxy)phenyl]ethenyl]phenyl]-2-methylhept-6-en-3-ol is CCOCOc1cc(C=Cc2cccc(C=CCCC(O)C(C)C)c2)cc(OCOCC)c1.
What is the InChIKey of 7-[3-[2-[3,5-bis(ethoxymethoxy)phenyl]ethenyl]phenyl]-2-methylhept-6-en-3-ol?
The InChIKey is HZWODCVOAZPSON-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38O5/c1-5-30-20-32-26-17-25(18-27(19-26)33-21-31-6-2)15-14-24-12-9-11-23(16-24)10-7-8-13-28(29)22(3)4/h7,9-12,14-19,22,28-29H,5-6,8,13,20-21H2,1-4H3.
What are the key properties of 7-[3-[2-[3,5-bis(ethoxymethoxy)phenyl]ethenyl]phenyl]-2-methylhept-6-en-3-ol?
7-[3-[2-[3,5-bis(ethoxymethoxy)phenyl]ethenyl]phenyl]-2-methylhept-6-en-3-ol has a molecular weight of 454.61 g/mol, XLogP of 6.41, 15 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-[2-[3,5-bis(ethoxymethoxy)phenyl]ethenyl]phenyl]-2-methylhept-6-en-3-ol is sourced from PubChem (CID 57101221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).