(5Z,6E)-6-ethylidene-3-methyl-5-(3-methylbut-3-en-2-ylidene)cyclohexa-1,3-diene-1-sulfonic acid

C14H18O3S — CID 87693468

IUPAC(5Z,6E)-6-ethylidene-3-methyl-5-(3-methylbut-3-en-2-ylidene)cyclohexa-1,3-diene-1-sulfonic acid
SMILESC=C(C)/C(C)=c1/cc(C)cc(S(=O)(=O)O)/c1=C/C
InChIInChI=1S/C14H18O3S/c1-6-12-13(11(5)9(2)3)7-10(4)8-14(12)18(15,16)17/h6-8H,2H2,1,3-5H3,(H,15,16,17)/b12-6+,13-11-
InChIKeyBOBKKZBQMKCUCW-BLZREXABSA-N
MW266.36 g/mol
LogP1.79
Rot. Bonds2

About (5Z,6E)-6-ethylidene-3-methyl-5-(3-methylbut-3-en-2-ylidene)cyclohexa-1,3-diene-1-sulfonic acid

(5Z,6E)-6-ethylidene-3-methyl-5-(3-methylbut-3-en-2-ylidene)cyclohexa-1,3-diene-1-sulfonic acid (PubChem CID 87693468) has the molecular formula C14H18O3S and a molecular weight of 266.36 g/mol. Its IUPAC name is (5Z,6E)-6-ethylidene-3-methyl-5-(3-methylbut-3-en-2-ylidene)cyclohexa-1,3-diene-1-sulfonic acid.

Molecular Properties

Compound Name(5Z,6E)-6-ethylidene-3-methyl-5-(3-methylbut-3-en-2-ylidene)cyclohexa-1,3-diene-1-sulfonic acid
PubChem CID87693468
Molecular FormulaC14H18O3S
Molecular Weight266.36 g/mol
Exact Mass266.10
IUPAC Name(5Z,6E)-6-ethylidene-3-methyl-5-(3-methylbut-3-en-2-ylidene)cyclohexa-1,3-diene-1-sulfonic acid
SMILESC=C(C)/C(C)=c1/cc(C)cc(S(=O)(=O)O)/c1=C/C
InChIInChI=1S/C14H18O3S/c1-6-12-13(11(5)9(2)3)7-10(4)8-14(12)18(15,16)17/h6-8H,2H2,1,3-5H3,(H,15,16,17)/b12-6+,13-11-
InChIKeyBOBKKZBQMKCUCW-BLZREXABSA-N
XLogP1.79
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.36
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5Z,6E)-6-ethylidene-3-methyl-5-(3-methylbut-3-en-2-ylidene)cyclohexa-1,3-diene-1-sulfonic acid?
The IUPAC name of (5Z,6E)-6-ethylidene-3-methyl-5-(3-methylbut-3-en-2-ylidene)cyclohexa-1,3-diene-1-sulfonic acid (CID 87693468) is (5Z,6E)-6-ethylidene-3-methyl-5-(3-methylbut-3-en-2-ylidene)cyclohexa-1,3-diene-1-sulfonic acid.
What is the SMILES notation for (5Z,6E)-6-ethylidene-3-methyl-5-(3-methylbut-3-en-2-ylidene)cyclohexa-1,3-diene-1-sulfonic acid?
The canonical SMILES for (5Z,6E)-6-ethylidene-3-methyl-5-(3-methylbut-3-en-2-ylidene)cyclohexa-1,3-diene-1-sulfonic acid is C=C(C)/C(C)=c1/cc(C)cc(S(=O)(=O)O)/c1=C/C.
What is the InChIKey of (5Z,6E)-6-ethylidene-3-methyl-5-(3-methylbut-3-en-2-ylidene)cyclohexa-1,3-diene-1-sulfonic acid?
The InChIKey is BOBKKZBQMKCUCW-BLZREXABSA-N. The full InChI is InChI=1S/C14H18O3S/c1-6-12-13(11(5)9(2)3)7-10(4)8-14(12)18(15,16)17/h6-8H,2H2,1,3-5H3,(H,15,16,17)/b12-6+,13-11-.
What are the key properties of (5Z,6E)-6-ethylidene-3-methyl-5-(3-methylbut-3-en-2-ylidene)cyclohexa-1,3-diene-1-sulfonic acid?
(5Z,6E)-6-ethylidene-3-methyl-5-(3-methylbut-3-en-2-ylidene)cyclohexa-1,3-diene-1-sulfonic acid has a molecular weight of 266.36 g/mol, XLogP of 1.79, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z,6E)-6-ethylidene-3-methyl-5-(3-methylbut-3-en-2-ylidene)cyclohexa-1,3-diene-1-sulfonic acid is sourced from PubChem (CID 87693468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).