(1S)-1-methyl-7-[(E)-prop-1-enyl]tricyclo[4.2.1.02,4]nonane

C13H20 — CID 163594846

IUPAC(1S)-1-methyl-7-[(E)-prop-1-enyl]tricyclo[4.2.1.02,4]nonane
SMILESC/C=C/C1C[C@]2(C)CC1CC1CC12
InChIInChI=1S/C13H20/c1-3-4-9-7-13(2)8-11(9)5-10-6-12(10)13/h3-4,9-12H,5-8H2,1-2H3/b4-3+/t9?,10?,11?,12?,13-/m1/s1
InChIKeyGSOLRJUWRRRFGM-IZLXBKJDSA-N
MW176.30 g/mol
LogP3.63
Rot. Bonds1

About (1S)-1-methyl-7-[(E)-prop-1-enyl]tricyclo[4.2.1.02,4]nonane

(1S)-1-methyl-7-[(E)-prop-1-enyl]tricyclo[4.2.1.02,4]nonane (PubChem CID 163594846) has the molecular formula C13H20 and a molecular weight of 176.30 g/mol. Its IUPAC name is (1S)-1-methyl-7-[(E)-prop-1-enyl]tricyclo[4.2.1.02,4]nonane.

Molecular Properties

Compound Name(1S)-1-methyl-7-[(E)-prop-1-enyl]tricyclo[4.2.1.02,4]nonane
PubChem CID163594846
Molecular FormulaC13H20
Molecular Weight176.30 g/mol
Exact Mass176.16
IUPAC Name(1S)-1-methyl-7-[(E)-prop-1-enyl]tricyclo[4.2.1.02,4]nonane
SMILESC/C=C/C1C[C@]2(C)CC1CC1CC12
InChIInChI=1S/C13H20/c1-3-4-9-7-13(2)8-11(9)5-10-6-12(10)13/h3-4,9-12H,5-8H2,1-2H3/b4-3+/t9?,10?,11?,12?,13-/m1/s1
InChIKeyGSOLRJUWRRRFGM-IZLXBKJDSA-N
XLogP3.63
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.30
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

trans-(1S,2S)-1,2-bis[(E)-prop-1-enyl]cyclopropane
CID 134897688
3-[(E)-prop-1-enyl]bicyclo[3.1.0]hexane
CID 154516435
(1R,3S,5R,7S)-2-methyltricyclo[5.1.0.03,5]octan-2-ol
CID 10011966
1,4,6-trimethyl-3-prop-1-enylcycloheptan-1-amine
CID 123728410
cis-(1S,2R)-2-[(E)-prop-1-enyl]cyclopropane-1-carboxylic acid
CID 90666534
cis-(1R,2S)-2-[(E)-prop-1-enyl]cyclopropane-1-carboxamide
CID 55283762
1,4-dimethyl-2-[(E)-prop-1-enyl]cyclopentane
CID 20661398
2-propan-2-yltricyclo[2.2.1.02,6]heptan-3-ol
CID 176797226
4-methylpentacyclo[10.8.0.02,4.06,9.014,18]icosane
CID 163953977
3,5,5,6,6-pentamethyl-1-[(E)-prop-1-enyl]-1,2,3,3a,4,6a-hexahydropentalene;3,8,8,9,9-pentamethyl-5-[(E)-prop-1-enyl]tricyclo[5.2.1.02,6]decane
CID 157196446
1,4,7-trimethyltricyclo[3.3.1.02,7]nonane
CID 123705206
2,2-dimethyl-3-prop-1-enylbicyclo[2.2.1]heptane
CID 73188469

Frequently Asked Questions

What is the IUPAC name of (1S)-1-methyl-7-[(E)-prop-1-enyl]tricyclo[4.2.1.02,4]nonane?
The IUPAC name of (1S)-1-methyl-7-[(E)-prop-1-enyl]tricyclo[4.2.1.02,4]nonane (CID 163594846) is (1S)-1-methyl-7-[(E)-prop-1-enyl]tricyclo[4.2.1.02,4]nonane.
What is the SMILES notation for (1S)-1-methyl-7-[(E)-prop-1-enyl]tricyclo[4.2.1.02,4]nonane?
The canonical SMILES for (1S)-1-methyl-7-[(E)-prop-1-enyl]tricyclo[4.2.1.02,4]nonane is C/C=C/C1C[C@]2(C)CC1CC1CC12.
What is the InChIKey of (1S)-1-methyl-7-[(E)-prop-1-enyl]tricyclo[4.2.1.02,4]nonane?
The InChIKey is GSOLRJUWRRRFGM-IZLXBKJDSA-N. The full InChI is InChI=1S/C13H20/c1-3-4-9-7-13(2)8-11(9)5-10-6-12(10)13/h3-4,9-12H,5-8H2,1-2H3/b4-3+/t9?,10?,11?,12?,13-/m1/s1.
What are the key properties of (1S)-1-methyl-7-[(E)-prop-1-enyl]tricyclo[4.2.1.02,4]nonane?
(1S)-1-methyl-7-[(E)-prop-1-enyl]tricyclo[4.2.1.02,4]nonane has a molecular weight of 176.30 g/mol, XLogP of 3.63, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-methyl-7-[(E)-prop-1-enyl]tricyclo[4.2.1.02,4]nonane is sourced from PubChem (CID 163594846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).