6-dodecyl-5-[6-dodecyl-4,6-di(propan-2-yl)cyclohexa-2,4-dien-1-yl]sulfinyl-2,6-di(propan-2-yl)cyclohexa-1,3-diene

C48H86OS — CID 70257947

IUPAC6-dodecyl-5-[6-dodecyl-4,6-di(propan-2-yl)cyclohexa-2,4-dien-1-yl]sulfinyl-2,6-di(propan-2-yl)cyclohexa-1,3-diene
SMILESCCCCCCCCCCCCC1(C(C)C)C=C(C(C)C)C=CC1S(=O)C1C=CC(C(C)C)=CC1(CCCCCCCCCCCC)C(C)C
InChIInChI=1S/C48H86OS/c1-11-13-15-17-19-21-23-25-27-29-35-47(41(7)8)37-43(39(3)4)31-33-45(47)50(49)46-34-32-44(40(5)6)38-48(46,42(9)10)36-30-28-26-24-22-20-18-16-14-12-2/h31-34,37-42,45-46H,11-30,35-36H2,1-10H3
InChIKeyUCIHXRSEHWZTLL-UHFFFAOYSA-N
MW711.28 g/mol
LogP15.68
Rot. Bonds28

About 6-dodecyl-5-[6-dodecyl-4,6-di(propan-2-yl)cyclohexa-2,4-dien-1-yl]sulfinyl-2,6-di(propan-2-yl)cyclohexa-1,3-diene

6-dodecyl-5-[6-dodecyl-4,6-di(propan-2-yl)cyclohexa-2,4-dien-1-yl]sulfinyl-2,6-di(propan-2-yl)cyclohexa-1,3-diene (PubChem CID 70257947) has the molecular formula C48H86OS and a molecular weight of 711.28 g/mol. Its IUPAC name is 6-dodecyl-5-[6-dodecyl-4,6-di(propan-2-yl)cyclohexa-2,4-dien-1-yl]sulfinyl-2,6-di(propan-2-yl)cyclohexa-1,3-diene.

Molecular Properties

Compound Name6-dodecyl-5-[6-dodecyl-4,6-di(propan-2-yl)cyclohexa-2,4-dien-1-yl]sulfinyl-2,6-di(propan-2-yl)cyclohexa-1,3-diene
PubChem CID70257947
Molecular FormulaC48H86OS
Molecular Weight711.28 g/mol
Exact Mass710.64
IUPAC Name6-dodecyl-5-[6-dodecyl-4,6-di(propan-2-yl)cyclohexa-2,4-dien-1-yl]sulfinyl-2,6-di(propan-2-yl)cyclohexa-1,3-diene
SMILESCCCCCCCCCCCCC1(C(C)C)C=C(C(C)C)C=CC1S(=O)C1C=CC(C(C)C)=CC1(CCCCCCCCCCCC)C(C)C
InChIInChI=1S/C48H86OS/c1-11-13-15-17-19-21-23-25-27-29-35-47(41(7)8)37-43(39(3)4)31-33-45(47)50(49)46-34-32-44(40(5)6)38-48(46,42(9)10)36-30-28-26-24-22-20-18-16-14-12-2/h31-34,37-42,45-46H,11-30,35-36H2,1-10H3
InChIKeyUCIHXRSEHWZTLL-UHFFFAOYSA-N
XLogP15.68
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds28
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500711.28
LogP ≤ 515.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-dodecyl-5-[6-dodecyl-4,6-di(propan-2-yl)cyclohexa-2,4-dien-1-yl]sulfinyl-2,6-di(propan-2-yl)cyclohexa-1,3-diene?
The IUPAC name of 6-dodecyl-5-[6-dodecyl-4,6-di(propan-2-yl)cyclohexa-2,4-dien-1-yl]sulfinyl-2,6-di(propan-2-yl)cyclohexa-1,3-diene (CID 70257947) is 6-dodecyl-5-[6-dodecyl-4,6-di(propan-2-yl)cyclohexa-2,4-dien-1-yl]sulfinyl-2,6-di(propan-2-yl)cyclohexa-1,3-diene.
What is the SMILES notation for 6-dodecyl-5-[6-dodecyl-4,6-di(propan-2-yl)cyclohexa-2,4-dien-1-yl]sulfinyl-2,6-di(propan-2-yl)cyclohexa-1,3-diene?
The canonical SMILES for 6-dodecyl-5-[6-dodecyl-4,6-di(propan-2-yl)cyclohexa-2,4-dien-1-yl]sulfinyl-2,6-di(propan-2-yl)cyclohexa-1,3-diene is CCCCCCCCCCCCC1(C(C)C)C=C(C(C)C)C=CC1S(=O)C1C=CC(C(C)C)=CC1(CCCCCCCCCCCC)C(C)C.
What is the InChIKey of 6-dodecyl-5-[6-dodecyl-4,6-di(propan-2-yl)cyclohexa-2,4-dien-1-yl]sulfinyl-2,6-di(propan-2-yl)cyclohexa-1,3-diene?
The InChIKey is UCIHXRSEHWZTLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H86OS/c1-11-13-15-17-19-21-23-25-27-29-35-47(41(7)8)37-43(39(3)4)31-33-45(47)50(49)46-34-32-44(40(5)6)38-48(46,42(9)10)36-30-28-26-24-22-20-18-16-14-12-2/h31-34,37-42,45-46H,11-30,35-36H2,1-10H3.
What are the key properties of 6-dodecyl-5-[6-dodecyl-4,6-di(propan-2-yl)cyclohexa-2,4-dien-1-yl]sulfinyl-2,6-di(propan-2-yl)cyclohexa-1,3-diene?
6-dodecyl-5-[6-dodecyl-4,6-di(propan-2-yl)cyclohexa-2,4-dien-1-yl]sulfinyl-2,6-di(propan-2-yl)cyclohexa-1,3-diene has a molecular weight of 711.28 g/mol, XLogP of 15.68, 28 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-dodecyl-5-[6-dodecyl-4,6-di(propan-2-yl)cyclohexa-2,4-dien-1-yl]sulfinyl-2,6-di(propan-2-yl)cyclohexa-1,3-diene is sourced from PubChem (CID 70257947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).