[3-methyl-6-(2,6,6-trimethylcyclohexen-1-yl)hex-2-enyl] acetate;molecular iodine

C18H30I2O2 — CID 91120791

IUPAC[3-methyl-6-(2,6,6-trimethylcyclohexen-1-yl)hex-2-enyl] acetate;molecular iodine
SMILESCC(=O)OCC=C(C)CCCC1=C(C)CCCC1(C)C.II
InChIInChI=1S/C18H30O2.I2/c1-14(11-13-20-16(3)19)8-6-10-17-15(2)9-7-12-18(17,4)5;1-2/h11H,6-10,12-13H2,1-5H3;
InChIKeyUUHIFUQYXRZHPL-UHFFFAOYSA-N
MW532.24 g/mol
LogP6.96
Rot. Bonds6

About [3-methyl-6-(2,6,6-trimethylcyclohexen-1-yl)hex-2-enyl] acetate;molecular iodine

[3-methyl-6-(2,6,6-trimethylcyclohexen-1-yl)hex-2-enyl] acetate;molecular iodine (PubChem CID 91120791) has the molecular formula C18H30I2O2 and a molecular weight of 532.24 g/mol. Its IUPAC name is [3-methyl-6-(2,6,6-trimethylcyclohexen-1-yl)hex-2-enyl] acetate;molecular iodine.

Molecular Properties

Compound Name[3-methyl-6-(2,6,6-trimethylcyclohexen-1-yl)hex-2-enyl] acetate;molecular iodine
PubChem CID91120791
Molecular FormulaC18H30I2O2
Molecular Weight532.24 g/mol
Exact Mass532.03
IUPAC Name[3-methyl-6-(2,6,6-trimethylcyclohexen-1-yl)hex-2-enyl] acetate;molecular iodine
SMILESCC(=O)OCC=C(C)CCCC1=C(C)CCCC1(C)C.II
InChIInChI=1S/C18H30O2.I2/c1-14(11-13-20-16(3)19)8-6-10-17-15(2)9-7-12-18(17,4)5;1-2/h11H,6-10,12-13H2,1-5H3;
InChIKeyUUHIFUQYXRZHPL-UHFFFAOYSA-N
XLogP6.96
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.24
LogP ≤ 56.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

15-(2,6,6-trimethylcyclohexen-1-yl)pentadecyl acetate
CID 102509392
bis([(2E,4E,6E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6-trienyl] acetate);[(2E,4E,6E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6-trienyl] propanoate
CID 164980667
[(Z)-2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)but-1-enyl] acetate
CID 15895494
(E)-3-methyl-5-(2,6,6-trimethylcyclohexen-1-yl)pent-2-en-1-ol
CID 11042317
(E)-9-methyl-11-(2,6,6-trimethylcyclohexen-1-yl)undec-8-en-2-one
CID 167089610
(E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)non-2-en-1-amine
CID 53361964
fluoro (E)-4-methyl-6-(2,6,6-trimethylcyclohexen-1-yl)hex-3-enoate
CID 145154298
(Z)-N,N,4-trimethyl-6-(2,6,6-trimethylcyclohexen-1-yl)hex-3-enamide
CID 10588597
[(2E,7E)-3,7-dimethyl-4-oxo-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,7-dien-5-ynyl] acetate
CID 89310788
(E)-4-methyl-6-(2,6,6-trimethylcyclohexen-1-yl)hex-4-en-1-ol
CID 5372327
(E)-4-methyl-6-(2,6,6-trimethylcyclohexen-1-yl)hex-3-en-1-ol
CID 5372328
[(2Z,4Z,7E)-6-hydroxy-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,7-trienyl] acetate
CID 11163804

Frequently Asked Questions

What is the IUPAC name of [3-methyl-6-(2,6,6-trimethylcyclohexen-1-yl)hex-2-enyl] acetate;molecular iodine?
The IUPAC name of [3-methyl-6-(2,6,6-trimethylcyclohexen-1-yl)hex-2-enyl] acetate;molecular iodine (CID 91120791) is [3-methyl-6-(2,6,6-trimethylcyclohexen-1-yl)hex-2-enyl] acetate;molecular iodine.
What is the SMILES notation for [3-methyl-6-(2,6,6-trimethylcyclohexen-1-yl)hex-2-enyl] acetate;molecular iodine?
The canonical SMILES for [3-methyl-6-(2,6,6-trimethylcyclohexen-1-yl)hex-2-enyl] acetate;molecular iodine is CC(=O)OCC=C(C)CCCC1=C(C)CCCC1(C)C.II.
What is the InChIKey of [3-methyl-6-(2,6,6-trimethylcyclohexen-1-yl)hex-2-enyl] acetate;molecular iodine?
The InChIKey is UUHIFUQYXRZHPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30O2.I2/c1-14(11-13-20-16(3)19)8-6-10-17-15(2)9-7-12-18(17,4)5;1-2/h11H,6-10,12-13H2,1-5H3;.
What are the key properties of [3-methyl-6-(2,6,6-trimethylcyclohexen-1-yl)hex-2-enyl] acetate;molecular iodine?
[3-methyl-6-(2,6,6-trimethylcyclohexen-1-yl)hex-2-enyl] acetate;molecular iodine has a molecular weight of 532.24 g/mol, XLogP of 6.96, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3-methyl-6-(2,6,6-trimethylcyclohexen-1-yl)hex-2-enyl] acetate;molecular iodine is sourced from PubChem (CID 91120791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).