5-butyl-2-(6-iodo-3,5-dimethylhept-6-enyl)-3-methylideneoxolane

C18H31IO — CID 18716228

IUPAC5-butyl-2-(6-iodo-3,5-dimethylhept-6-enyl)-3-methylideneoxolane
SMILESC=C(I)C(C)CC(C)CCC1OC(CCCC)CC1=C
InChIInChI=1S/C18H31IO/c1-6-7-8-17-12-15(4)18(20-17)10-9-13(2)11-14(3)16(5)19/h13-14,17-18H,4-12H2,1-3H3
InChIKeyNRMZEVMJEIYVPA-UHFFFAOYSA-N
MW390.35 g/mol
LogP6.28
Rot. Bonds9

About 5-butyl-2-(6-iodo-3,5-dimethylhept-6-enyl)-3-methylideneoxolane

5-butyl-2-(6-iodo-3,5-dimethylhept-6-enyl)-3-methylideneoxolane (PubChem CID 18716228) has the molecular formula C18H31IO and a molecular weight of 390.35 g/mol. Its IUPAC name is 5-butyl-2-(6-iodo-3,5-dimethylhept-6-enyl)-3-methylideneoxolane.

Molecular Properties

Compound Name5-butyl-2-(6-iodo-3,5-dimethylhept-6-enyl)-3-methylideneoxolane
PubChem CID18716228
Molecular FormulaC18H31IO
Molecular Weight390.35 g/mol
Exact Mass390.14
IUPAC Name5-butyl-2-(6-iodo-3,5-dimethylhept-6-enyl)-3-methylideneoxolane
SMILESC=C(I)C(C)CC(C)CCC1OC(CCCC)CC1=C
InChIInChI=1S/C18H31IO/c1-6-7-8-17-12-15(4)18(20-17)10-9-13(2)11-14(3)16(5)19/h13-14,17-18H,4-12H2,1-3H3
InChIKeyNRMZEVMJEIYVPA-UHFFFAOYSA-N
XLogP6.28
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.35
LogP ≤ 56.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(3R,5R)-1-[(2S,5S)-5-butyl-3-methylideneoxolan-2-yl]-5,6-dimethylhept-6-en-3-ol
CID 58077700
(3R)-7-[(5S)-5-butyl-3-methylideneoxolan-2-yl]-3,5-dimethylheptan-2-one;(2R)-6-[(5S)-5-butyl-3-methylideneoxolan-2-yl]-N-methoxy-N,2,4-trimethylhexanamide
CID 159288385
3-[(2S)-4-methylidene-5-[(5R)-3,5,6-trimethylhept-6-enyl]oxolan-2-yl]propyl benzoate
CID 90211081
2-[2-[(2S,5S)-5-[(3S)-6-iodo-3-methylhept-6-enyl]-4-methylideneoxolan-2-yl]ethyl]-1,3-dioxane
CID 146530704
(3R,5R)-1-[(2S,5S)-5-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-3-methylideneoxolan-2-yl]-6-iodo-5-methylhept-6-en-3-ol
CID 11490586
[(3R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-7-[(2S)-5-butyl-3-methylideneoxolan-2-yl]-3-methylhept-1-en-2-yl] trifluoromethanesulfonate
CID 58991074
(2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-(5-butyl-3-methylideneoxolan-2-yl)-N-methoxy-N,2-dimethylhexanamide
CID 58991011
(3R,5R)-7-[(2S)-5-(3-hydroxypropyl)-3-methylideneoxolan-2-yl]-5-methoxy-3-methylheptan-2-one
CID 89282812
(3R,5R,7R)-8-[(2S,3R,4R)-3-(benzenesulfonylmethyl)-4-methyl-5-[(2R)-2-methylbutyl]oxolan-2-yl]-1-[(5S)-5-butyl-3-methylideneoxolan-2-yl]-5,7-dimethyl-6-methylideneoctan-3-ol
CID 58370605
tert-butyl-[3-[(2S)-4-methylidene-5-[(3R)-3,5,6-trimethylhept-6-enyl]oxolan-2-yl]propoxy]-diphenylsilane;(3R)-1-[(5S)-5-(3-hydroxypropyl)-3-methylideneoxolan-2-yl]-5,6-dimethylhept-6-en-3-ol;methane
CID 158591323
[(3R)-5-hydroxy-7-[(5S)-5-(3-hydroxypropyl)-3-methylideneoxolan-2-yl]-3-methylhept-1-en-2-yl] trifluoromethanesulfonate
CID 118180401
[(5R)-5-hydroxy-7-[(5S)-5-(3-hydroxypropyl)-3-methylideneoxolan-2-yl]-3-methylhept-1-en-2-yl] trifluoromethanesulfonate
CID 58077683

Frequently Asked Questions

What is the IUPAC name of 5-butyl-2-(6-iodo-3,5-dimethylhept-6-enyl)-3-methylideneoxolane?
The IUPAC name of 5-butyl-2-(6-iodo-3,5-dimethylhept-6-enyl)-3-methylideneoxolane (CID 18716228) is 5-butyl-2-(6-iodo-3,5-dimethylhept-6-enyl)-3-methylideneoxolane.
What is the SMILES notation for 5-butyl-2-(6-iodo-3,5-dimethylhept-6-enyl)-3-methylideneoxolane?
The canonical SMILES for 5-butyl-2-(6-iodo-3,5-dimethylhept-6-enyl)-3-methylideneoxolane is C=C(I)C(C)CC(C)CCC1OC(CCCC)CC1=C.
What is the InChIKey of 5-butyl-2-(6-iodo-3,5-dimethylhept-6-enyl)-3-methylideneoxolane?
The InChIKey is NRMZEVMJEIYVPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31IO/c1-6-7-8-17-12-15(4)18(20-17)10-9-13(2)11-14(3)16(5)19/h13-14,17-18H,4-12H2,1-3H3.
What are the key properties of 5-butyl-2-(6-iodo-3,5-dimethylhept-6-enyl)-3-methylideneoxolane?
5-butyl-2-(6-iodo-3,5-dimethylhept-6-enyl)-3-methylideneoxolane has a molecular weight of 390.35 g/mol, XLogP of 6.28, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butyl-2-(6-iodo-3,5-dimethylhept-6-enyl)-3-methylideneoxolane is sourced from PubChem (CID 18716228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).