(9Z,11Z)-8,13-dimethyl-11-[(2Z,4Z)-3-methylhexa-2,4-dienyl]tricyclo[12.5.0.02,7]nonadeca-1(14),2,4,6,9,11,15,17-octaene;ethane

C30H38 — CID 145212487

IUPAC(9Z,11Z)-8,13-dimethyl-11-[(2Z,4Z)-3-methylhexa-2,4-dienyl]tricyclo[12.5.0.02,7]nonadeca-1(14),2,4,6,9,11,15,17-octaene;ethane
SMILESC/C=C\C(C)=C/CC1=C/C(C)C2=C(CC=CC=C2)c2ccccc2C(C)/C=C\1.CC
InChIInChI=1S/C28H32.C2H6/c1-5-11-21(2)16-18-24-19-17-22(3)25-13-9-10-15-27(25)28-14-8-6-7-12-26(28)23(4)20-24;1-2/h5-13,15-17,19-20,22-23H,14,18H2,1-4H3;1-2H3/b11-5-,19-17-,21-16-,24-20-;
InChIKeyDUTOGURITLXHBQ-OODWOUDESA-N
MW398.63 g/mol
LogP9.13
Rot. Bonds3

About (9Z,11Z)-8,13-dimethyl-11-[(2Z,4Z)-3-methylhexa-2,4-dienyl]tricyclo[12.5.0.02,7]nonadeca-1(14),2,4,6,9,11,15,17-octaene;ethane

(9Z,11Z)-8,13-dimethyl-11-[(2Z,4Z)-3-methylhexa-2,4-dienyl]tricyclo[12.5.0.02,7]nonadeca-1(14),2,4,6,9,11,15,17-octaene;ethane (PubChem CID 145212487) has the molecular formula C30H38 and a molecular weight of 398.63 g/mol. Its IUPAC name is (9Z,11Z)-8,13-dimethyl-11-[(2Z,4Z)-3-methylhexa-2,4-dienyl]tricyclo[12.5.0.02,7]nonadeca-1(14),2,4,6,9,11,15,17-octaene;ethane.

Molecular Properties

Compound Name(9Z,11Z)-8,13-dimethyl-11-[(2Z,4Z)-3-methylhexa-2,4-dienyl]tricyclo[12.5.0.02,7]nonadeca-1(14),2,4,6,9,11,15,17-octaene;ethane
PubChem CID145212487
Molecular FormulaC30H38
Molecular Weight398.63 g/mol
Exact Mass398.30
IUPAC Name(9Z,11Z)-8,13-dimethyl-11-[(2Z,4Z)-3-methylhexa-2,4-dienyl]tricyclo[12.5.0.02,7]nonadeca-1(14),2,4,6,9,11,15,17-octaene;ethane
SMILESC/C=C\C(C)=C/CC1=C/C(C)C2=C(CC=CC=C2)c2ccccc2C(C)/C=C\1.CC
InChIInChI=1S/C28H32.C2H6/c1-5-11-21(2)16-18-24-19-17-22(3)25-13-9-10-15-27(25)28-14-8-6-7-12-26(28)23(4)20-24;1-2/h5-13,15-17,19-20,22-23H,14,18H2,1-4H3;1-2H3/b11-5-,19-17-,21-16-,24-20-;
InChIKeyDUTOGURITLXHBQ-OODWOUDESA-N
XLogP9.13
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.63
LogP ≤ 59.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze (9Z,11Z)-8,13-dimethyl-11-[(2Z,4Z)-3-methylhexa-2,4-dienyl]tricyclo[12.5.0.02,7]nonadeca-1(14),2,4,6,9,11,15,17-octaene;ethane with MolForge

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Frequently Asked Questions

What is the IUPAC name of (9Z,11Z)-8,13-dimethyl-11-[(2Z,4Z)-3-methylhexa-2,4-dienyl]tricyclo[12.5.0.02,7]nonadeca-1(14),2,4,6,9,11,15,17-octaene;ethane?
The IUPAC name of (9Z,11Z)-8,13-dimethyl-11-[(2Z,4Z)-3-methylhexa-2,4-dienyl]tricyclo[12.5.0.02,7]nonadeca-1(14),2,4,6,9,11,15,17-octaene;ethane (CID 145212487) is (9Z,11Z)-8,13-dimethyl-11-[(2Z,4Z)-3-methylhexa-2,4-dienyl]tricyclo[12.5.0.02,7]nonadeca-1(14),2,4,6,9,11,15,17-octaene;ethane.
What is the SMILES notation for (9Z,11Z)-8,13-dimethyl-11-[(2Z,4Z)-3-methylhexa-2,4-dienyl]tricyclo[12.5.0.02,7]nonadeca-1(14),2,4,6,9,11,15,17-octaene;ethane?
The canonical SMILES for (9Z,11Z)-8,13-dimethyl-11-[(2Z,4Z)-3-methylhexa-2,4-dienyl]tricyclo[12.5.0.02,7]nonadeca-1(14),2,4,6,9,11,15,17-octaene;ethane is C/C=C\C(C)=C/CC1=C/C(C)C2=C(CC=CC=C2)c2ccccc2C(C)/C=C\1.CC.
What is the InChIKey of (9Z,11Z)-8,13-dimethyl-11-[(2Z,4Z)-3-methylhexa-2,4-dienyl]tricyclo[12.5.0.02,7]nonadeca-1(14),2,4,6,9,11,15,17-octaene;ethane?
The InChIKey is DUTOGURITLXHBQ-OODWOUDESA-N. The full InChI is InChI=1S/C28H32.C2H6/c1-5-11-21(2)16-18-24-19-17-22(3)25-13-9-10-15-27(25)28-14-8-6-7-12-26(28)23(4)20-24;1-2/h5-13,15-17,19-20,22-23H,14,18H2,1-4H3;1-2H3/b11-5-,19-17-,21-16-,24-20-;.
What are the key properties of (9Z,11Z)-8,13-dimethyl-11-[(2Z,4Z)-3-methylhexa-2,4-dienyl]tricyclo[12.5.0.02,7]nonadeca-1(14),2,4,6,9,11,15,17-octaene;ethane?
(9Z,11Z)-8,13-dimethyl-11-[(2Z,4Z)-3-methylhexa-2,4-dienyl]tricyclo[12.5.0.02,7]nonadeca-1(14),2,4,6,9,11,15,17-octaene;ethane has a molecular weight of 398.63 g/mol, XLogP of 9.13, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (9Z,11Z)-8,13-dimethyl-11-[(2Z,4Z)-3-methylhexa-2,4-dienyl]tricyclo[12.5.0.02,7]nonadeca-1(14),2,4,6,9,11,15,17-octaene;ethane is sourced from PubChem (CID 145212487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).