(5S)-3-(1-ethyl-3-iodo-3-methylcyclohexyl)-1,2,2-trimethylbicyclo[3.1.0]hexane

C18H31I — CID 90206723

IUPAC(5S)-3-(1-ethyl-3-iodo-3-methylcyclohexyl)-1,2,2-trimethylbicyclo[3.1.0]hexane
SMILESCCC1(C2C[C@H]3CC3(C)C2(C)C)CCCC(C)(I)C1
InChIInChI=1S/C18H31I/c1-6-18(9-7-8-16(4,19)12-18)14-10-13-11-17(13,5)15(14,2)3/h13-14H,6-12H2,1-5H3/t13-,14?,16?,17?,18?/m0/s1
InChIKeyRKVOFSYNMGMPFB-RIHKDHQYSA-N
MW374.35 g/mol
LogP6.22
Rot. Bonds2

About (5S)-3-(1-ethyl-3-iodo-3-methylcyclohexyl)-1,2,2-trimethylbicyclo[3.1.0]hexane

(5S)-3-(1-ethyl-3-iodo-3-methylcyclohexyl)-1,2,2-trimethylbicyclo[3.1.0]hexane (PubChem CID 90206723) has the molecular formula C18H31I and a molecular weight of 374.35 g/mol. Its IUPAC name is (5S)-3-(1-ethyl-3-iodo-3-methylcyclohexyl)-1,2,2-trimethylbicyclo[3.1.0]hexane.

Molecular Properties

Compound Name(5S)-3-(1-ethyl-3-iodo-3-methylcyclohexyl)-1,2,2-trimethylbicyclo[3.1.0]hexane
PubChem CID90206723
Molecular FormulaC18H31I
Molecular Weight374.35 g/mol
Exact Mass374.15
IUPAC Name(5S)-3-(1-ethyl-3-iodo-3-methylcyclohexyl)-1,2,2-trimethylbicyclo[3.1.0]hexane
SMILESCCC1(C2C[C@H]3CC3(C)C2(C)C)CCCC(C)(I)C1
InChIInChI=1S/C18H31I/c1-6-18(9-7-8-16(4,19)12-18)14-10-13-11-17(13,5)15(14,2)3/h13-14H,6-12H2,1-5H3/t13-,14?,16?,17?,18?/m0/s1
InChIKeyRKVOFSYNMGMPFB-RIHKDHQYSA-N
XLogP6.22
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.35
LogP ≤ 56.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5S)-3-(1-ethyl-3-iodo-3-methylcyclohexyl)-1,2,2-trimethylbicyclo[3.1.0]hexane?
The IUPAC name of (5S)-3-(1-ethyl-3-iodo-3-methylcyclohexyl)-1,2,2-trimethylbicyclo[3.1.0]hexane (CID 90206723) is (5S)-3-(1-ethyl-3-iodo-3-methylcyclohexyl)-1,2,2-trimethylbicyclo[3.1.0]hexane.
What is the SMILES notation for (5S)-3-(1-ethyl-3-iodo-3-methylcyclohexyl)-1,2,2-trimethylbicyclo[3.1.0]hexane?
The canonical SMILES for (5S)-3-(1-ethyl-3-iodo-3-methylcyclohexyl)-1,2,2-trimethylbicyclo[3.1.0]hexane is CCC1(C2C[C@H]3CC3(C)C2(C)C)CCCC(C)(I)C1.
What is the InChIKey of (5S)-3-(1-ethyl-3-iodo-3-methylcyclohexyl)-1,2,2-trimethylbicyclo[3.1.0]hexane?
The InChIKey is RKVOFSYNMGMPFB-RIHKDHQYSA-N. The full InChI is InChI=1S/C18H31I/c1-6-18(9-7-8-16(4,19)12-18)14-10-13-11-17(13,5)15(14,2)3/h13-14H,6-12H2,1-5H3/t13-,14?,16?,17?,18?/m0/s1.
What are the key properties of (5S)-3-(1-ethyl-3-iodo-3-methylcyclohexyl)-1,2,2-trimethylbicyclo[3.1.0]hexane?
(5S)-3-(1-ethyl-3-iodo-3-methylcyclohexyl)-1,2,2-trimethylbicyclo[3.1.0]hexane has a molecular weight of 374.35 g/mol, XLogP of 6.22, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-3-(1-ethyl-3-iodo-3-methylcyclohexyl)-1,2,2-trimethylbicyclo[3.1.0]hexane is sourced from PubChem (CID 90206723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).