1,3-dichloro-5-[(Z)-3,4-dimethylpent-2-en-2-yl]sulfanylbenzene;(E)-4-(phenylmethoxymethyl)hept-4-en-1-ol;propane

C31H46Cl2O2S — CID 142824277

IUPAC1,3-dichloro-5-[(Z)-3,4-dimethylpent-2-en-2-yl]sulfanylbenzene;(E)-4-(phenylmethoxymethyl)hept-4-en-1-ol;propane
SMILESC/C(Sc1cc(Cl)cc(Cl)c1)=C(\C)C(C)C.CC/C=C(\CCCO)COCc1ccccc1.CCC
InChIInChI=1S/C15H22O2.C13H16Cl2S.C3H8/c1-2-7-14(10-6-11-16)12-17-13-15-8-4-3-5-9-15;1-8(2)9(3)10(4)16-13-6-11(14)5-12(15)7-13;1-3-2/h3-5,7-9,16H,2,6,10-13H2,1H3;5-8H,1-4H3;3H2,1-2H3/b14-7+;10-9-;
InChIKeyVKXMZXZUQVBTMK-FUKZTYGTSA-N
MW553.68 g/mol
LogP10.76
Rot. Bonds11

About 1,3-dichloro-5-[(Z)-3,4-dimethylpent-2-en-2-yl]sulfanylbenzene;(E)-4-(phenylmethoxymethyl)hept-4-en-1-ol;propane

1,3-dichloro-5-[(Z)-3,4-dimethylpent-2-en-2-yl]sulfanylbenzene;(E)-4-(phenylmethoxymethyl)hept-4-en-1-ol;propane (PubChem CID 142824277) has the molecular formula C31H46Cl2O2S and a molecular weight of 553.68 g/mol. Its IUPAC name is 1,3-dichloro-5-[(Z)-3,4-dimethylpent-2-en-2-yl]sulfanylbenzene;(E)-4-(phenylmethoxymethyl)hept-4-en-1-ol;propane.

Molecular Properties

Compound Name1,3-dichloro-5-[(Z)-3,4-dimethylpent-2-en-2-yl]sulfanylbenzene;(E)-4-(phenylmethoxymethyl)hept-4-en-1-ol;propane
PubChem CID142824277
Molecular FormulaC31H46Cl2O2S
Molecular Weight553.68 g/mol
Exact Mass552.26
IUPAC Name1,3-dichloro-5-[(Z)-3,4-dimethylpent-2-en-2-yl]sulfanylbenzene;(E)-4-(phenylmethoxymethyl)hept-4-en-1-ol;propane
SMILESC/C(Sc1cc(Cl)cc(Cl)c1)=C(\C)C(C)C.CC/C=C(\CCCO)COCc1ccccc1.CCC
InChIInChI=1S/C15H22O2.C13H16Cl2S.C3H8/c1-2-7-14(10-6-11-16)12-17-13-15-8-4-3-5-9-15;1-8(2)9(3)10(4)16-13-6-11(14)5-12(15)7-13;1-3-2/h3-5,7-9,16H,2,6,10-13H2,1H3;5-8H,1-4H3;3H2,1-2H3/b14-7+;10-9-;
InChIKeyVKXMZXZUQVBTMK-FUKZTYGTSA-N
XLogP10.76
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.68
LogP ≤ 510.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(E)-2-(3,5-dichlorophenyl)sulfanyl-4-methylpent-2-en-3-yl]-3-methyl-1-phenylmethoxypentan-2-imine
CID 142824453
3-methyl-1-phenylmethoxybutan-2-one
CID 22953611
3-(3,5-dichlorophenyl)sulfanyl-5-(phenylmethoxymethyl)-2-propan-2-yl-4-prop-2-enyl-1,7-dihydro-1,4-diazepine
CID 142824532
[(2E)-2,7-dimethylocta-2,7-dienoxy]methylbenzene
CID 10879359
2-[5-(3,5-dichlorophenyl)sulfanyl-2-(2-phenylmethoxyethyl)-4-propan-2-ylimidazol-1-yl]butanoic acid
CID 54473902
[4-phenylmethoxy-3-(phenylmethoxymethyl)but-2-enyl] acetate
CID 15450715
(E)-1-(3,5-dichlorophenyl)sulfanyl-1-N-[(2E,3Z)-2-ethylidene-5-methoxyhexa-3,5-dienyl]-2-N,3-dimethyl-1-N-(2-phenylmethoxyethyl)but-1-ene-1,2-diamine;ethane
CID 143297153
4-methyl-7-phenylmethoxyheptan-1-ol
CID 142091030
3,5-dimethyl-1-phenylmethoxyhexane-2,4-dione
CID 11448025
[(E)-2-(phenylmethoxymethyl)but-2-enoxy]-tri(propan-2-yl)silane
CID 102420728
4-(3,5-dichlorophenyl)sulfanyl-1-methyl-5-(phenylmethoxymethyl)-3-propan-2-ylimidazol-2-one
CID 10181538
5-(3,5-dichlorophenyl)sulfanyl-3-(imidazol-1-ylmethyl)-2-(2-phenylmethoxyethyl)-4-propan-2-ylpyridine
CID 57196828

Frequently Asked Questions

What is the IUPAC name of 1,3-dichloro-5-[(Z)-3,4-dimethylpent-2-en-2-yl]sulfanylbenzene;(E)-4-(phenylmethoxymethyl)hept-4-en-1-ol;propane?
The IUPAC name of 1,3-dichloro-5-[(Z)-3,4-dimethylpent-2-en-2-yl]sulfanylbenzene;(E)-4-(phenylmethoxymethyl)hept-4-en-1-ol;propane (CID 142824277) is 1,3-dichloro-5-[(Z)-3,4-dimethylpent-2-en-2-yl]sulfanylbenzene;(E)-4-(phenylmethoxymethyl)hept-4-en-1-ol;propane.
What is the SMILES notation for 1,3-dichloro-5-[(Z)-3,4-dimethylpent-2-en-2-yl]sulfanylbenzene;(E)-4-(phenylmethoxymethyl)hept-4-en-1-ol;propane?
The canonical SMILES for 1,3-dichloro-5-[(Z)-3,4-dimethylpent-2-en-2-yl]sulfanylbenzene;(E)-4-(phenylmethoxymethyl)hept-4-en-1-ol;propane is C/C(Sc1cc(Cl)cc(Cl)c1)=C(\C)C(C)C.CC/C=C(\CCCO)COCc1ccccc1.CCC.
What is the InChIKey of 1,3-dichloro-5-[(Z)-3,4-dimethylpent-2-en-2-yl]sulfanylbenzene;(E)-4-(phenylmethoxymethyl)hept-4-en-1-ol;propane?
The InChIKey is VKXMZXZUQVBTMK-FUKZTYGTSA-N. The full InChI is InChI=1S/C15H22O2.C13H16Cl2S.C3H8/c1-2-7-14(10-6-11-16)12-17-13-15-8-4-3-5-9-15;1-8(2)9(3)10(4)16-13-6-11(14)5-12(15)7-13;1-3-2/h3-5,7-9,16H,2,6,10-13H2,1H3;5-8H,1-4H3;3H2,1-2H3/b14-7+;10-9-;.
What are the key properties of 1,3-dichloro-5-[(Z)-3,4-dimethylpent-2-en-2-yl]sulfanylbenzene;(E)-4-(phenylmethoxymethyl)hept-4-en-1-ol;propane?
1,3-dichloro-5-[(Z)-3,4-dimethylpent-2-en-2-yl]sulfanylbenzene;(E)-4-(phenylmethoxymethyl)hept-4-en-1-ol;propane has a molecular weight of 553.68 g/mol, XLogP of 10.76, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dichloro-5-[(Z)-3,4-dimethylpent-2-en-2-yl]sulfanylbenzene;(E)-4-(phenylmethoxymethyl)hept-4-en-1-ol;propane is sourced from PubChem (CID 142824277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).