9,16-dimethyl-8-(6-methylheptan-2-yl)tricyclo[11.4.0.05,9]heptadeca-1,3,12-triene

C27H44 — CID 72597191

IUPAC9,16-dimethyl-8-(6-methylheptan-2-yl)tricyclo[11.4.0.05,9]heptadeca-1,3,12-triene
SMILESCC(C)CCCC(C)C1CCC2C=CC=C3CC(C)CCC3=CCCC21C
InChIInChI=1S/C27H44/c1-20(2)9-6-10-22(4)26-17-16-25-13-7-11-24-19-21(3)14-15-23(24)12-8-18-27(25,26)5/h7,11-13,20-22,25-26H,6,8-10,14-19H2,1-5H3
InChIKeyQJYODBQGQXWZGI-UHFFFAOYSA-N
MW368.65 g/mol
LogP8.50
Rot. Bonds5

About 9,16-dimethyl-8-(6-methylheptan-2-yl)tricyclo[11.4.0.05,9]heptadeca-1,3,12-triene

9,16-dimethyl-8-(6-methylheptan-2-yl)tricyclo[11.4.0.05,9]heptadeca-1,3,12-triene (PubChem CID 72597191) has the molecular formula C27H44 and a molecular weight of 368.65 g/mol. Its IUPAC name is 9,16-dimethyl-8-(6-methylheptan-2-yl)tricyclo[11.4.0.05,9]heptadeca-1,3,12-triene.

Molecular Properties

Compound Name9,16-dimethyl-8-(6-methylheptan-2-yl)tricyclo[11.4.0.05,9]heptadeca-1,3,12-triene
PubChem CID72597191
Molecular FormulaC27H44
Molecular Weight368.65 g/mol
Exact Mass368.34
IUPAC Name9,16-dimethyl-8-(6-methylheptan-2-yl)tricyclo[11.4.0.05,9]heptadeca-1,3,12-triene
SMILESCC(C)CCCC(C)C1CCC2C=CC=C3CC(C)CCC3=CCCC21C
InChIInChI=1S/C27H44/c1-20(2)9-6-10-22(4)26-17-16-25-13-7-11-24-19-21(3)14-15-23(24)12-8-18-27(25,26)5/h7,11-13,20-22,25-26H,6,8-10,14-19H2,1-5H3
InChIKeyQJYODBQGQXWZGI-UHFFFAOYSA-N
XLogP8.50
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.65
LogP ≤ 58.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

(1R,3aR,7aR)-4-bromo-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-1,2,3,3a,6,7-hexahydroindene
CID 11566075
(9S,14R)-3,10,13-trimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene
CID 156895362
3,10,13-trimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene
CID 176928958
ethane;methane;3,10,13-trimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene
CID 177352545
(3S,8S,9S,10R,13R,14S)-3,10,13-trimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
CID 163709884
(3R,8S,9S,10R,13R,14S,17R)-3,10,13-trimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
CID 59204135
2,10,13-trimethyl-17-(6-methylheptan-2-yl)-2,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
CID 633430
acetylene;3,10,13-trimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
CID 142023257
ethane;molecular hydrogen;(8S,10R,13R,17R)-3,10,13-trimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
CID 177028676
(5R,8S,9S,10S,13R)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-2,5,6,8,9,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-7,11-dione
CID 23428235
(10S)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,4,5,6,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 70834087
(3S,8R,14S)-3,10,13-trimethyl-17-[(2R)-17-methyloctadecan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
CID 90814634

Frequently Asked Questions

What is the IUPAC name of 9,16-dimethyl-8-(6-methylheptan-2-yl)tricyclo[11.4.0.05,9]heptadeca-1,3,12-triene?
The IUPAC name of 9,16-dimethyl-8-(6-methylheptan-2-yl)tricyclo[11.4.0.05,9]heptadeca-1,3,12-triene (CID 72597191) is 9,16-dimethyl-8-(6-methylheptan-2-yl)tricyclo[11.4.0.05,9]heptadeca-1,3,12-triene.
What is the SMILES notation for 9,16-dimethyl-8-(6-methylheptan-2-yl)tricyclo[11.4.0.05,9]heptadeca-1,3,12-triene?
The canonical SMILES for 9,16-dimethyl-8-(6-methylheptan-2-yl)tricyclo[11.4.0.05,9]heptadeca-1,3,12-triene is CC(C)CCCC(C)C1CCC2C=CC=C3CC(C)CCC3=CCCC21C.
What is the InChIKey of 9,16-dimethyl-8-(6-methylheptan-2-yl)tricyclo[11.4.0.05,9]heptadeca-1,3,12-triene?
The InChIKey is QJYODBQGQXWZGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H44/c1-20(2)9-6-10-22(4)26-17-16-25-13-7-11-24-19-21(3)14-15-23(24)12-8-18-27(25,26)5/h7,11-13,20-22,25-26H,6,8-10,14-19H2,1-5H3.
What are the key properties of 9,16-dimethyl-8-(6-methylheptan-2-yl)tricyclo[11.4.0.05,9]heptadeca-1,3,12-triene?
9,16-dimethyl-8-(6-methylheptan-2-yl)tricyclo[11.4.0.05,9]heptadeca-1,3,12-triene has a molecular weight of 368.65 g/mol, XLogP of 8.50, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 9,16-dimethyl-8-(6-methylheptan-2-yl)tricyclo[11.4.0.05,9]heptadeca-1,3,12-triene is sourced from PubChem (CID 72597191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).