4a,8-dimethyl-2-prop-1-en-2-yl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalene-1-carbonitrile

C16H25N — CID 162914787

IUPAC4a,8-dimethyl-2-prop-1-en-2-yl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalene-1-carbonitrile
SMILESC=C(C)C1CCC2(C)CCCC(C)C2C1C#N
InChIInChI=1S/C16H25N/c1-11(2)13-7-9-16(4)8-5-6-12(3)15(16)14(13)10-17/h12-15H,1,5-9H2,2-4H3
InChIKeyMKDBNCXLLZZPAL-UHFFFAOYSA-N
MW231.38 g/mol
LogP4.55
Rot. Bonds1

About 4a,8-dimethyl-2-prop-1-en-2-yl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalene-1-carbonitrile

4a,8-dimethyl-2-prop-1-en-2-yl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalene-1-carbonitrile (PubChem CID 162914787) has the molecular formula C16H25N and a molecular weight of 231.38 g/mol. Its IUPAC name is 4a,8-dimethyl-2-prop-1-en-2-yl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalene-1-carbonitrile.

Molecular Properties

Compound Name4a,8-dimethyl-2-prop-1-en-2-yl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalene-1-carbonitrile
PubChem CID162914787
Molecular FormulaC16H25N
Molecular Weight231.38 g/mol
Exact Mass231.20
IUPAC Name4a,8-dimethyl-2-prop-1-en-2-yl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalene-1-carbonitrile
SMILESC=C(C)C1CCC2(C)CCCC(C)C2C1C#N
InChIInChI=1S/C16H25N/c1-11(2)13-7-9-16(4)8-5-6-12(3)15(16)14(13)10-17/h12-15H,1,5-9H2,2-4H3
InChIKeyMKDBNCXLLZZPAL-UHFFFAOYSA-N
XLogP4.55
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.38
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 4a,8-dimethyl-2-prop-1-en-2-yl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalene-1-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1R,2S,4aR,8S,8aS)-4a,8-dimethyl-2-prop-1-en-2-yl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-1-ol
CID 91489543
[(1S,2S,4aR,8R,8aS)-4a,8-dimethyl-2-prop-1-en-2-yl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-1-yl]-methanidylazanium
CID 163147683
(1S,2S,4aR,8R,8aS)-4a,8-dimethyl-2-prop-1-en-2-yl-1,2,3,4,5,6,7,8a-octahydronaphthalene-1,8-diol
CID 12978159
4a,8-dimethyl-2-propan-2-yl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-1-ol
CID 74931871
trans-(1S,2S)-1-methyl-2-prop-1-en-2-ylcyclohexane
CID 163550244
(1S,4R,4aR,5R,6R,8aS)-4,8a-dimethyl-6-prop-1-en-2-yl-2,3,4,4a,5,6,7,8-octahydro-1H-naphthalene-1,5-diol
CID 54754034
3,3,5a,9-tetramethyl-1,3a,4,5,6,7,8,9,9a,9b-decahydrobenzo[e][2]benzofuran
CID 91751068
[(1S,2R,3R)-1,2-dimethyl-3-prop-1-en-2-ylcyclopentyl] acetate
CID 3086398
(1,2-dimethyl-3-prop-1-en-2-ylcyclopentyl) acetate
CID 21156163
[(1R,2S,3S)-1,2-dimethyl-3-prop-1-en-2-ylcyclopentyl] acetate
CID 70179053
(1R,3aR,5aR,7S,9aR,9bR)-2',3a,5a,6,6-pentamethyl-1-prop-1-en-2-ylspiro[2,3,4,5,8,9,9a,9b-octahydro-1H-cyclopenta[a]naphthalene-7,1'-cyclopropane]
CID 144681816
cis-(1R,3R)-1-methyl-3-prop-1-en-2-ylcyclohexan-1-ol
CID 162915511

Frequently Asked Questions

What is the IUPAC name of 4a,8-dimethyl-2-prop-1-en-2-yl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalene-1-carbonitrile?
The IUPAC name of 4a,8-dimethyl-2-prop-1-en-2-yl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalene-1-carbonitrile (CID 162914787) is 4a,8-dimethyl-2-prop-1-en-2-yl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalene-1-carbonitrile.
What is the SMILES notation for 4a,8-dimethyl-2-prop-1-en-2-yl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalene-1-carbonitrile?
The canonical SMILES for 4a,8-dimethyl-2-prop-1-en-2-yl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalene-1-carbonitrile is C=C(C)C1CCC2(C)CCCC(C)C2C1C#N.
What is the InChIKey of 4a,8-dimethyl-2-prop-1-en-2-yl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalene-1-carbonitrile?
The InChIKey is MKDBNCXLLZZPAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N/c1-11(2)13-7-9-16(4)8-5-6-12(3)15(16)14(13)10-17/h12-15H,1,5-9H2,2-4H3.
What are the key properties of 4a,8-dimethyl-2-prop-1-en-2-yl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalene-1-carbonitrile?
4a,8-dimethyl-2-prop-1-en-2-yl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalene-1-carbonitrile has a molecular weight of 231.38 g/mol, XLogP of 4.55, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4a,8-dimethyl-2-prop-1-en-2-yl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalene-1-carbonitrile is sourced from PubChem (CID 162914787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).