(4aR)-2,3,4,4a,5,6,7,8,9,9a-decahydro-1H-benzo[7]annulene

C11H20 — CID 58427678

IUPAC(4aR)-2,3,4,4a,5,6,7,8,9,9a-decahydro-1H-benzo[7]annulene
SMILESC1CCC2CCCC[C@H]2CC1
InChIInChI=1S/C11H20/c1-2-6-10-8-4-5-9-11(10)7-3-1/h10-11H,1-9H2/t10-,11?/m1/s1
InChIKeyGBCQLGDTLMHVHU-NFJWQWPMSA-N
MW152.28 g/mol
LogP3.76
Rot. Bonds

About (4aR)-2,3,4,4a,5,6,7,8,9,9a-decahydro-1H-benzo[7]annulene

(4aR)-2,3,4,4a,5,6,7,8,9,9a-decahydro-1H-benzo[7]annulene (PubChem CID 58427678) has the molecular formula C11H20 and a molecular weight of 152.28 g/mol. Its IUPAC name is (4aR)-2,3,4,4a,5,6,7,8,9,9a-decahydro-1H-benzo[7]annulene.

Molecular Properties

Compound Name(4aR)-2,3,4,4a,5,6,7,8,9,9a-decahydro-1H-benzo[7]annulene
PubChem CID58427678
Molecular FormulaC11H20
Molecular Weight152.28 g/mol
Exact Mass152.16
IUPAC Name(4aR)-2,3,4,4a,5,6,7,8,9,9a-decahydro-1H-benzo[7]annulene
SMILESC1CCC2CCCC[C@H]2CC1
InChIInChI=1S/C11H20/c1-2-6-10-8-4-5-9-11(10)7-3-1/h10-11H,1-9H2/t10-,11?/m1/s1
InChIKeyGBCQLGDTLMHVHU-NFJWQWPMSA-N
XLogP3.76
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.28
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Analyze (4aR)-2,3,4,4a,5,6,7,8,9,9a-decahydro-1H-benzo[7]annulene with MolForge

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Launch Full Analysis

Related Compounds

Isopropylcyclohexane
CID 12763
sec-Butylcyclohexane
CID 23468
1-Methyl-2-propylcyclohexane
CID 107252
1,2-Dimethylcyclohexane
CID 11416
1,2,3-Trimethylcyclohexane
CID 15507
Cyclohexane, 1-ethyl-2-methyl-, cis-
CID 23620236
1,2-Dimethylcyclohexane, cis-
CID 16628
1,2-Dimethylcyclohexane, trans-
CID 23313
1-Ethyl-2-propylcyclohexane
CID 549960
1-Ethyl-2-methylcyclohexane
CID 35413
2-Cyclohexyloctane
CID 17901
(1-Methylbutyl)cyclohexane
CID 543985

Frequently Asked Questions

What is the IUPAC name of (4aR)-2,3,4,4a,5,6,7,8,9,9a-decahydro-1H-benzo[7]annulene?
The IUPAC name of (4aR)-2,3,4,4a,5,6,7,8,9,9a-decahydro-1H-benzo[7]annulene (CID 58427678) is (4aR)-2,3,4,4a,5,6,7,8,9,9a-decahydro-1H-benzo[7]annulene.
What is the SMILES notation for (4aR)-2,3,4,4a,5,6,7,8,9,9a-decahydro-1H-benzo[7]annulene?
The canonical SMILES for (4aR)-2,3,4,4a,5,6,7,8,9,9a-decahydro-1H-benzo[7]annulene is C1CCC2CCCC[C@H]2CC1.
What is the InChIKey of (4aR)-2,3,4,4a,5,6,7,8,9,9a-decahydro-1H-benzo[7]annulene?
The InChIKey is GBCQLGDTLMHVHU-NFJWQWPMSA-N. The full InChI is InChI=1S/C11H20/c1-2-6-10-8-4-5-9-11(10)7-3-1/h10-11H,1-9H2/t10-,11?/m1/s1.
What are the key properties of (4aR)-2,3,4,4a,5,6,7,8,9,9a-decahydro-1H-benzo[7]annulene?
(4aR)-2,3,4,4a,5,6,7,8,9,9a-decahydro-1H-benzo[7]annulene has a molecular weight of 152.28 g/mol, XLogP of 3.76, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR)-2,3,4,4a,5,6,7,8,9,9a-decahydro-1H-benzo[7]annulene is sourced from PubChem (CID 58427678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).