(3S)-3-methyl-2,3,4,4a,5,6,7,8,9,10,11,11a-dodecahydro-1H-benzo[9]annulene

C14H26 — CID 163642160

IUPAC(3S)-3-methyl-2,3,4,4a,5,6,7,8,9,10,11,11a-dodecahydro-1H-benzo[9]annulene
SMILESC[C@H]1CCC2CCCCCCCC2C1
InChIInChI=1S/C14H26/c1-12-9-10-13-7-5-3-2-4-6-8-14(13)11-12/h12-14H,2-11H2,1H3/t12-,13?,14?/m0/s1
InChIKeyIFEIHYNTXPAYIA-HSBZDZAISA-N
MW194.36 g/mol
LogP4.78
Rot. Bonds

About (3S)-3-methyl-2,3,4,4a,5,6,7,8,9,10,11,11a-dodecahydro-1H-benzo[9]annulene

(3S)-3-methyl-2,3,4,4a,5,6,7,8,9,10,11,11a-dodecahydro-1H-benzo[9]annulene (PubChem CID 163642160) has the molecular formula C14H26 and a molecular weight of 194.36 g/mol. Its IUPAC name is (3S)-3-methyl-2,3,4,4a,5,6,7,8,9,10,11,11a-dodecahydro-1H-benzo[9]annulene.

Molecular Properties

Compound Name(3S)-3-methyl-2,3,4,4a,5,6,7,8,9,10,11,11a-dodecahydro-1H-benzo[9]annulene
PubChem CID163642160
Molecular FormulaC14H26
Molecular Weight194.36 g/mol
Exact Mass194.20
IUPAC Name(3S)-3-methyl-2,3,4,4a,5,6,7,8,9,10,11,11a-dodecahydro-1H-benzo[9]annulene
SMILESC[C@H]1CCC2CCCCCCCC2C1
InChIInChI=1S/C14H26/c1-12-9-10-13-7-5-3-2-4-6-8-14(13)11-12/h12-14H,2-11H2,1H3/t12-,13?,14?/m0/s1
InChIKeyIFEIHYNTXPAYIA-HSBZDZAISA-N
XLogP4.78
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.36
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Analyze (3S)-3-methyl-2,3,4,4a,5,6,7,8,9,10,11,11a-dodecahydro-1H-benzo[9]annulene with MolForge

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Related Compounds

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CID 158856738
2-methyl-1,2,3,4,4a,5,6,7,8,8a,9,9a,10,10a-tetradecahydroanthracene
CID 58782386
5-cyclohexyl-1,3-dimethyl-9-(4-methylcyclohexyl)cyclotridecane
CID 58552401
6-methyl-1,3-bis(4-methylcyclooctyl)cyclooctane;methylcyclooctane
CID 162228402
1,5-di(cyclooctyl)-3-methylcyclooctane
CID 123162765
3-cyclopropyl-1-methyl-5-(5-methylcyclooctyl)cyclooctane;1,5-dimethylcyclooctane;ethane;methylcyclooctane
CID 159988764
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CID 91751840
1-(3-cyclooctylcyclopentyl)-5-methylcyclooctane
CID 162472459
(2R,4aS,4bS,8aR,10aR)-2-methyl-1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthrene
CID 97102805
1-cyclodecyl-6-methylcycloundecane
CID 123480440
1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene;methylcyclohexane
CID 158943908
1-fluoro-3-[4-(4-methylcyclohexyl)cyclohexyl]cyclohexane
CID 126548134

Frequently Asked Questions

What is the IUPAC name of (3S)-3-methyl-2,3,4,4a,5,6,7,8,9,10,11,11a-dodecahydro-1H-benzo[9]annulene?
The IUPAC name of (3S)-3-methyl-2,3,4,4a,5,6,7,8,9,10,11,11a-dodecahydro-1H-benzo[9]annulene (CID 163642160) is (3S)-3-methyl-2,3,4,4a,5,6,7,8,9,10,11,11a-dodecahydro-1H-benzo[9]annulene.
What is the SMILES notation for (3S)-3-methyl-2,3,4,4a,5,6,7,8,9,10,11,11a-dodecahydro-1H-benzo[9]annulene?
The canonical SMILES for (3S)-3-methyl-2,3,4,4a,5,6,7,8,9,10,11,11a-dodecahydro-1H-benzo[9]annulene is C[C@H]1CCC2CCCCCCCC2C1.
What is the InChIKey of (3S)-3-methyl-2,3,4,4a,5,6,7,8,9,10,11,11a-dodecahydro-1H-benzo[9]annulene?
The InChIKey is IFEIHYNTXPAYIA-HSBZDZAISA-N. The full InChI is InChI=1S/C14H26/c1-12-9-10-13-7-5-3-2-4-6-8-14(13)11-12/h12-14H,2-11H2,1H3/t12-,13?,14?/m0/s1.
What are the key properties of (3S)-3-methyl-2,3,4,4a,5,6,7,8,9,10,11,11a-dodecahydro-1H-benzo[9]annulene?
(3S)-3-methyl-2,3,4,4a,5,6,7,8,9,10,11,11a-dodecahydro-1H-benzo[9]annulene has a molecular weight of 194.36 g/mol, XLogP of 4.78, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-methyl-2,3,4,4a,5,6,7,8,9,10,11,11a-dodecahydro-1H-benzo[9]annulene is sourced from PubChem (CID 163642160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).