(6S)-6-[(1E,3E)-5-(4-iodocyclohexyl)-3-methylpenta-1,3-dienyl]-2,2-dimethyloxane

C19H31IO — CID 90215616

IUPAC(6S)-6-[(1E,3E)-5-(4-iodocyclohexyl)-3-methylpenta-1,3-dienyl]-2,2-dimethyloxane
SMILESCC(/C=C/[C@@H]1CCCC(C)(C)O1)=C\CC1CCC(I)CC1
InChIInChI=1S/C19H31IO/c1-15(6-8-16-9-11-17(20)12-10-16)7-13-18-5-4-14-19(2,3)21-18/h6-7,13,16-18H,4-5,8-12,14H2,1-3H3/b13-7+,15-6+/t16?,17?,18-/m0/s1
InChIKeyFJTHYTCZGCPQGL-FBJVOEMASA-N
MW402.36 g/mol
LogP6.22
Rot. Bonds4

About (6S)-6-[(1E,3E)-5-(4-iodocyclohexyl)-3-methylpenta-1,3-dienyl]-2,2-dimethyloxane

(6S)-6-[(1E,3E)-5-(4-iodocyclohexyl)-3-methylpenta-1,3-dienyl]-2,2-dimethyloxane (PubChem CID 90215616) has the molecular formula C19H31IO and a molecular weight of 402.36 g/mol. Its IUPAC name is (6S)-6-[(1E,3E)-5-(4-iodocyclohexyl)-3-methylpenta-1,3-dienyl]-2,2-dimethyloxane.

Molecular Properties

Compound Name(6S)-6-[(1E,3E)-5-(4-iodocyclohexyl)-3-methylpenta-1,3-dienyl]-2,2-dimethyloxane
PubChem CID90215616
Molecular FormulaC19H31IO
Molecular Weight402.36 g/mol
Exact Mass402.14
IUPAC Name(6S)-6-[(1E,3E)-5-(4-iodocyclohexyl)-3-methylpenta-1,3-dienyl]-2,2-dimethyloxane
SMILESCC(/C=C/[C@@H]1CCCC(C)(C)O1)=C\CC1CCC(I)CC1
InChIInChI=1S/C19H31IO/c1-15(6-8-16-9-11-17(20)12-10-16)7-13-18-5-4-14-19(2,3)21-18/h6-7,13,16-18H,4-5,8-12,14H2,1-3H3/b13-7+,15-6+/t16?,17?,18-/m0/s1
InChIKeyFJTHYTCZGCPQGL-FBJVOEMASA-N
XLogP6.22
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.36
LogP ≤ 56.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (6S)-6-[(1E,3E)-5-(4-iodocyclohexyl)-3-methylpenta-1,3-dienyl]-2,2-dimethyloxane?
The IUPAC name of (6S)-6-[(1E,3E)-5-(4-iodocyclohexyl)-3-methylpenta-1,3-dienyl]-2,2-dimethyloxane (CID 90215616) is (6S)-6-[(1E,3E)-5-(4-iodocyclohexyl)-3-methylpenta-1,3-dienyl]-2,2-dimethyloxane.
What is the SMILES notation for (6S)-6-[(1E,3E)-5-(4-iodocyclohexyl)-3-methylpenta-1,3-dienyl]-2,2-dimethyloxane?
The canonical SMILES for (6S)-6-[(1E,3E)-5-(4-iodocyclohexyl)-3-methylpenta-1,3-dienyl]-2,2-dimethyloxane is CC(/C=C/[C@@H]1CCCC(C)(C)O1)=C\CC1CCC(I)CC1.
What is the InChIKey of (6S)-6-[(1E,3E)-5-(4-iodocyclohexyl)-3-methylpenta-1,3-dienyl]-2,2-dimethyloxane?
The InChIKey is FJTHYTCZGCPQGL-FBJVOEMASA-N. The full InChI is InChI=1S/C19H31IO/c1-15(6-8-16-9-11-17(20)12-10-16)7-13-18-5-4-14-19(2,3)21-18/h6-7,13,16-18H,4-5,8-12,14H2,1-3H3/b13-7+,15-6+/t16?,17?,18-/m0/s1.
What are the key properties of (6S)-6-[(1E,3E)-5-(4-iodocyclohexyl)-3-methylpenta-1,3-dienyl]-2,2-dimethyloxane?
(6S)-6-[(1E,3E)-5-(4-iodocyclohexyl)-3-methylpenta-1,3-dienyl]-2,2-dimethyloxane has a molecular weight of 402.36 g/mol, XLogP of 6.22, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-6-[(1E,3E)-5-(4-iodocyclohexyl)-3-methylpenta-1,3-dienyl]-2,2-dimethyloxane is sourced from PubChem (CID 90215616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).