1-[3-[3-[2,4-bis(2-methylbutan-2-yl)phenyl]prop-2-enoxy]prop-1-enyl]-2,4-bis(2-methylbutan-2-yl)benzene

C38H58O — CID 70525545

IUPAC1-[3-[3-[2,4-bis(2-methylbutan-2-yl)phenyl]prop-2-enoxy]prop-1-enyl]-2,4-bis(2-methylbutan-2-yl)benzene
SMILESCCC(C)(C)c1ccc(C=CCOCC=Cc2ccc(C(C)(C)CC)cc2C(C)(C)CC)c(C(C)(C)CC)c1
InChIInChI=1S/C38H58O/c1-13-35(5,6)31-23-21-29(33(27-31)37(9,10)15-3)19-17-25-39-26-18-20-30-22-24-32(36(7,8)14-2)28-34(30)38(11,12)16-4/h17-24,27-28H,13-16,25-26H2,1-12H3
InChIKeyHDNZMCNVVDKOBV-UHFFFAOYSA-N
MW530.88 g/mol
LogP11.18
Rot. Bonds14

About 1-[3-[3-[2,4-bis(2-methylbutan-2-yl)phenyl]prop-2-enoxy]prop-1-enyl]-2,4-bis(2-methylbutan-2-yl)benzene

1-[3-[3-[2,4-bis(2-methylbutan-2-yl)phenyl]prop-2-enoxy]prop-1-enyl]-2,4-bis(2-methylbutan-2-yl)benzene (PubChem CID 70525545) has the molecular formula C38H58O and a molecular weight of 530.88 g/mol. Its IUPAC name is 1-[3-[3-[2,4-bis(2-methylbutan-2-yl)phenyl]prop-2-enoxy]prop-1-enyl]-2,4-bis(2-methylbutan-2-yl)benzene.

Molecular Properties

Compound Name1-[3-[3-[2,4-bis(2-methylbutan-2-yl)phenyl]prop-2-enoxy]prop-1-enyl]-2,4-bis(2-methylbutan-2-yl)benzene
PubChem CID70525545
Molecular FormulaC38H58O
Molecular Weight530.88 g/mol
Exact Mass530.45
IUPAC Name1-[3-[3-[2,4-bis(2-methylbutan-2-yl)phenyl]prop-2-enoxy]prop-1-enyl]-2,4-bis(2-methylbutan-2-yl)benzene
SMILESCCC(C)(C)c1ccc(C=CCOCC=Cc2ccc(C(C)(C)CC)cc2C(C)(C)CC)c(C(C)(C)CC)c1
InChIInChI=1S/C38H58O/c1-13-35(5,6)31-23-21-29(33(27-31)37(9,10)15-3)19-17-25-39-26-18-20-30-22-24-32(36(7,8)14-2)28-34(30)38(11,12)16-4/h17-24,27-28H,13-16,25-26H2,1-12H3
InChIKeyHDNZMCNVVDKOBV-UHFFFAOYSA-N
XLogP11.18
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds14
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.88
LogP ≤ 511.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 1-[3-[3-[2,4-bis(2-methylbutan-2-yl)phenyl]prop-2-enoxy]prop-1-enyl]-2,4-bis(2-methylbutan-2-yl)benzene?
The IUPAC name of 1-[3-[3-[2,4-bis(2-methylbutan-2-yl)phenyl]prop-2-enoxy]prop-1-enyl]-2,4-bis(2-methylbutan-2-yl)benzene (CID 70525545) is 1-[3-[3-[2,4-bis(2-methylbutan-2-yl)phenyl]prop-2-enoxy]prop-1-enyl]-2,4-bis(2-methylbutan-2-yl)benzene.
What is the SMILES notation for 1-[3-[3-[2,4-bis(2-methylbutan-2-yl)phenyl]prop-2-enoxy]prop-1-enyl]-2,4-bis(2-methylbutan-2-yl)benzene?
The canonical SMILES for 1-[3-[3-[2,4-bis(2-methylbutan-2-yl)phenyl]prop-2-enoxy]prop-1-enyl]-2,4-bis(2-methylbutan-2-yl)benzene is CCC(C)(C)c1ccc(C=CCOCC=Cc2ccc(C(C)(C)CC)cc2C(C)(C)CC)c(C(C)(C)CC)c1.
What is the InChIKey of 1-[3-[3-[2,4-bis(2-methylbutan-2-yl)phenyl]prop-2-enoxy]prop-1-enyl]-2,4-bis(2-methylbutan-2-yl)benzene?
The InChIKey is HDNZMCNVVDKOBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H58O/c1-13-35(5,6)31-23-21-29(33(27-31)37(9,10)15-3)19-17-25-39-26-18-20-30-22-24-32(36(7,8)14-2)28-34(30)38(11,12)16-4/h17-24,27-28H,13-16,25-26H2,1-12H3.
What are the key properties of 1-[3-[3-[2,4-bis(2-methylbutan-2-yl)phenyl]prop-2-enoxy]prop-1-enyl]-2,4-bis(2-methylbutan-2-yl)benzene?
1-[3-[3-[2,4-bis(2-methylbutan-2-yl)phenyl]prop-2-enoxy]prop-1-enyl]-2,4-bis(2-methylbutan-2-yl)benzene has a molecular weight of 530.88 g/mol, XLogP of 11.18, 14 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[3-[2,4-bis(2-methylbutan-2-yl)phenyl]prop-2-enoxy]prop-1-enyl]-2,4-bis(2-methylbutan-2-yl)benzene is sourced from PubChem (CID 70525545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).