4,11-dimethyl-4,11-bis(4-methylpent-3-enyl)-3,12-dioxatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2(7),5,8(13),9,14,16-heptaene

C30H36O2 — CID 162665810

IUPAC4,11-dimethyl-4,11-bis(4-methylpent-3-enyl)-3,12-dioxatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2(7),5,8(13),9,14,16-heptaene
SMILESCC(C)=CCCC1(C)C=Cc2c3c(c4ccccc4c2O1)OC(C)(CCC=C(C)C)C=C3
InChIInChI=1S/C30H36O2/c1-21(2)11-9-17-29(5)19-15-25-26-16-20-30(6,18-10-12-22(3)4)32-28(26)24-14-8-7-13-23(24)27(25)31-29/h7-8,11-16,19-20H,9-10,17-18H2,1-6H3
InChIKeyYRLLMZGITSQOAZ-UHFFFAOYSA-N
MW428.62 g/mol
LogP8.66
Rot. Bonds6

About 4,11-dimethyl-4,11-bis(4-methylpent-3-enyl)-3,12-dioxatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2(7),5,8(13),9,14,16-heptaene

4,11-dimethyl-4,11-bis(4-methylpent-3-enyl)-3,12-dioxatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2(7),5,8(13),9,14,16-heptaene (PubChem CID 162665810) has the molecular formula C30H36O2 and a molecular weight of 428.62 g/mol. Its IUPAC name is 4,11-dimethyl-4,11-bis(4-methylpent-3-enyl)-3,12-dioxatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2(7),5,8(13),9,14,16-heptaene.

Molecular Properties

Compound Name4,11-dimethyl-4,11-bis(4-methylpent-3-enyl)-3,12-dioxatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2(7),5,8(13),9,14,16-heptaene
PubChem CID162665810
Molecular FormulaC30H36O2
Molecular Weight428.62 g/mol
Exact Mass428.27
IUPAC Name4,11-dimethyl-4,11-bis(4-methylpent-3-enyl)-3,12-dioxatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2(7),5,8(13),9,14,16-heptaene
SMILESCC(C)=CCCC1(C)C=Cc2c3c(c4ccccc4c2O1)OC(C)(CCC=C(C)C)C=C3
InChIInChI=1S/C30H36O2/c1-21(2)11-9-17-29(5)19-15-25-26-16-20-30(6,18-10-12-22(3)4)32-28(26)24-14-8-7-13-23(24)27(25)31-29/h7-8,11-16,19-20H,9-10,17-18H2,1-6H3
InChIKeyYRLLMZGITSQOAZ-UHFFFAOYSA-N
XLogP8.66
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.62
LogP ≤ 58.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4,11-dimethyl-4,11-bis(4-methylpent-3-enyl)-3,12-dioxatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2(7),5,8(13),9,14,16-heptaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4,11-dimethyl-4,11-bis(4-methylpent-3-enyl)-3,12-dioxatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2(7),5,8(13),9,14,16-heptaene?
The IUPAC name of 4,11-dimethyl-4,11-bis(4-methylpent-3-enyl)-3,12-dioxatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2(7),5,8(13),9,14,16-heptaene (CID 162665810) is 4,11-dimethyl-4,11-bis(4-methylpent-3-enyl)-3,12-dioxatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2(7),5,8(13),9,14,16-heptaene.
What is the SMILES notation for 4,11-dimethyl-4,11-bis(4-methylpent-3-enyl)-3,12-dioxatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2(7),5,8(13),9,14,16-heptaene?
The canonical SMILES for 4,11-dimethyl-4,11-bis(4-methylpent-3-enyl)-3,12-dioxatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2(7),5,8(13),9,14,16-heptaene is CC(C)=CCCC1(C)C=Cc2c3c(c4ccccc4c2O1)OC(C)(CCC=C(C)C)C=C3.
What is the InChIKey of 4,11-dimethyl-4,11-bis(4-methylpent-3-enyl)-3,12-dioxatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2(7),5,8(13),9,14,16-heptaene?
The InChIKey is YRLLMZGITSQOAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36O2/c1-21(2)11-9-17-29(5)19-15-25-26-16-20-30(6,18-10-12-22(3)4)32-28(26)24-14-8-7-13-23(24)27(25)31-29/h7-8,11-16,19-20H,9-10,17-18H2,1-6H3.
What are the key properties of 4,11-dimethyl-4,11-bis(4-methylpent-3-enyl)-3,12-dioxatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2(7),5,8(13),9,14,16-heptaene?
4,11-dimethyl-4,11-bis(4-methylpent-3-enyl)-3,12-dioxatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2(7),5,8(13),9,14,16-heptaene has a molecular weight of 428.62 g/mol, XLogP of 8.66, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,11-dimethyl-4,11-bis(4-methylpent-3-enyl)-3,12-dioxatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2(7),5,8(13),9,14,16-heptaene is sourced from PubChem (CID 162665810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).