1-methyl-6-pentyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene

C16H30 — CID 140848336

IUPAC1-methyl-6-pentyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
SMILESCCCCCC1CCC2C(C)CCCC2C1
InChIInChI=1S/C16H30/c1-3-4-5-8-14-10-11-16-13(2)7-6-9-15(16)12-14/h13-16H,3-12H2,1-2H3
InChIKeyOOFGCHMXUSBRGD-UHFFFAOYSA-N
MW222.42 g/mol
LogP5.42
Rot. Bonds4

About 1-methyl-6-pentyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene

1-methyl-6-pentyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene (PubChem CID 140848336) has the molecular formula C16H30 and a molecular weight of 222.42 g/mol. Its IUPAC name is 1-methyl-6-pentyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene.

Molecular Properties

Compound Name1-methyl-6-pentyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
PubChem CID140848336
Molecular FormulaC16H30
Molecular Weight222.42 g/mol
Exact Mass222.23
IUPAC Name1-methyl-6-pentyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
SMILESCCCCCC1CCC2C(C)CCCC2C1
InChIInChI=1S/C16H30/c1-3-4-5-8-14-10-11-16-13(2)7-6-9-15(16)12-14/h13-16H,3-12H2,1-2H3
InChIKeyOOFGCHMXUSBRGD-UHFFFAOYSA-N
XLogP5.42
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500222.42
LogP ≤ 55.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

2,7-dipentyl-1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthrene
CID 13412906
(2S)-2-decyl-1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthrene
CID 54058077
(2R,7R)-2,7-dibutyl-1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthrene
CID 54101502
1-[3-(3-cyclohexylpropyl)cyclopentyl]-2-methylcyclohexane
CID 123393591
(2R,4aR)-2-hexyl-6-pentyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 54489022
1,3-dipentylcyclohexane
CID 54105663
trans-(1R,3R)-1-heptyl-3-(4-propylcyclohexyl)cyclohexane
CID 18640305
(6R,8aR)-2-butyl-6-heptyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 54310090
(2S,7S)-2-chloro-7-nonyl-1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthrene
CID 70505784
7-hexyl-1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthren-2-ol
CID 13480019
(2R,7R)-2-heptoxy-7-heptyl-1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthrene
CID 57292233
(1S,4aR,6R,8aS)-1,6-dimethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 91751812

Frequently Asked Questions

What is the IUPAC name of 1-methyl-6-pentyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?
The IUPAC name of 1-methyl-6-pentyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene (CID 140848336) is 1-methyl-6-pentyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene.
What is the SMILES notation for 1-methyl-6-pentyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?
The canonical SMILES for 1-methyl-6-pentyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene is CCCCCC1CCC2C(C)CCCC2C1.
What is the InChIKey of 1-methyl-6-pentyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?
The InChIKey is OOFGCHMXUSBRGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30/c1-3-4-5-8-14-10-11-16-13(2)7-6-9-15(16)12-14/h13-16H,3-12H2,1-2H3.
What are the key properties of 1-methyl-6-pentyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?
1-methyl-6-pentyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene has a molecular weight of 222.42 g/mol, XLogP of 5.42, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-6-pentyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene is sourced from PubChem (CID 140848336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).