4-methyl-4-[1-[(E)-2,4,4-trimethylpent-1-enyl]sulfanylethenyl]heptane

C18H34S — CID 170068540

IUPAC4-methyl-4-[1-[(E)-2,4,4-trimethylpent-1-enyl]sulfanylethenyl]heptane
SMILESC=C(S/C=C(\C)CC(C)(C)C)C(C)(CCC)CCC
InChIInChI=1S/C18H34S/c1-9-11-18(8,12-10-2)16(4)19-14-15(3)13-17(5,6)7/h14H,4,9-13H2,1-3,5-8H3/b15-14+
InChIKeyCMRITNXQYOEEEE-CCEZHUSRSA-N
MW282.54 g/mol
LogP7.18
Rot. Bonds8

About 4-methyl-4-[1-[(E)-2,4,4-trimethylpent-1-enyl]sulfanylethenyl]heptane

4-methyl-4-[1-[(E)-2,4,4-trimethylpent-1-enyl]sulfanylethenyl]heptane (PubChem CID 170068540) has the molecular formula C18H34S and a molecular weight of 282.54 g/mol. Its IUPAC name is 4-methyl-4-[1-[(E)-2,4,4-trimethylpent-1-enyl]sulfanylethenyl]heptane.

Molecular Properties

Compound Name4-methyl-4-[1-[(E)-2,4,4-trimethylpent-1-enyl]sulfanylethenyl]heptane
PubChem CID170068540
Molecular FormulaC18H34S
Molecular Weight282.54 g/mol
Exact Mass282.24
IUPAC Name4-methyl-4-[1-[(E)-2,4,4-trimethylpent-1-enyl]sulfanylethenyl]heptane
SMILESC=C(S/C=C(\C)CC(C)(C)C)C(C)(CCC)CCC
InChIInChI=1S/C18H34S/c1-9-11-18(8,12-10-2)16(4)19-14-15(3)13-17(5,6)7/h14H,4,9-13H2,1-3,5-8H3/b15-14+
InChIKeyCMRITNXQYOEEEE-CCEZHUSRSA-N
XLogP7.18
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500282.54
LogP ≤ 57.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

(Z)-5,5-dimethyl-3-prop-1-en-2-ylsulfanyloct-2-ene
CID 170121670
propane;2,4,4-trimethylpent-1-ene
CID 145388380
(Z)-5,5-dimethyl-3-prop-1-en-2-ylsulfanylhex-2-ene
CID 170121658
(E)-2,2,4,6,6-pentamethylhept-3-ene
CID 5365103
2,4-dimethylhept-1-en-4-amine
CID 152808962
4-ethyl-4-methylheptane;2-methylprop-1-ene
CID 170590523
2,2,4,6,6,8,8-heptamethylnon-4-ene
CID 57218431
2,4,6,6-tetramethylhept-3-ene
CID 76726617
(Z)-4,6,6-trimethylhept-3-en-2-one
CID 12636167
3,5,5-trimethylhex-2-enal
CID 529962
(E)-3,5,5-trimethylhex-2-enal
CID 5352913
ethene;2-methylprop-1-ene;2,4,4-trimethylpent-1-ene
CID 160601103

Frequently Asked Questions

What is the IUPAC name of 4-methyl-4-[1-[(E)-2,4,4-trimethylpent-1-enyl]sulfanylethenyl]heptane?
The IUPAC name of 4-methyl-4-[1-[(E)-2,4,4-trimethylpent-1-enyl]sulfanylethenyl]heptane (CID 170068540) is 4-methyl-4-[1-[(E)-2,4,4-trimethylpent-1-enyl]sulfanylethenyl]heptane.
What is the SMILES notation for 4-methyl-4-[1-[(E)-2,4,4-trimethylpent-1-enyl]sulfanylethenyl]heptane?
The canonical SMILES for 4-methyl-4-[1-[(E)-2,4,4-trimethylpent-1-enyl]sulfanylethenyl]heptane is C=C(S/C=C(\C)CC(C)(C)C)C(C)(CCC)CCC.
What is the InChIKey of 4-methyl-4-[1-[(E)-2,4,4-trimethylpent-1-enyl]sulfanylethenyl]heptane?
The InChIKey is CMRITNXQYOEEEE-CCEZHUSRSA-N. The full InChI is InChI=1S/C18H34S/c1-9-11-18(8,12-10-2)16(4)19-14-15(3)13-17(5,6)7/h14H,4,9-13H2,1-3,5-8H3/b15-14+.
What are the key properties of 4-methyl-4-[1-[(E)-2,4,4-trimethylpent-1-enyl]sulfanylethenyl]heptane?
4-methyl-4-[1-[(E)-2,4,4-trimethylpent-1-enyl]sulfanylethenyl]heptane has a molecular weight of 282.54 g/mol, XLogP of 7.18, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-4-[1-[(E)-2,4,4-trimethylpent-1-enyl]sulfanylethenyl]heptane is sourced from PubChem (CID 170068540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).