(5Z)-1-[(1Z)-buta-1,3-dienyl]-2-methyl-4-methylidene-5-prop-2-enylidenecyclohexene;ethane;(3E,5Z)-4-[(2E,4Z)-hepta-2,4,6-trien-3-yl]sulfanylhepta-1,3,5-triene

C37H60S — CID 144783389

IUPAC(5Z)-1-[(1Z)-buta-1,3-dienyl]-2-methyl-4-methylidene-5-prop-2-enylidenecyclohexene;ethane;(3E,5Z)-4-[(2E,4Z)-hepta-2,4,6-trien-3-yl]sulfanylhepta-1,3,5-triene
SMILESC=C/C=C\C(=C/C)SC(/C=C\C)=C/C=C.C=C/C=C\C1=C(C)CC(=C)/C(=C\C=C)C1.CC.CC.CC.CC
InChIInChI=1S/C15H18.C14H18S.4C2H6/c1-5-7-9-15-11-14(8-6-2)12(3)10-13(15)4;1-5-9-12-13(8-4)15-14(10-6-2)11-7-3;4*1-2/h5-9H,1-3,10-11H2,4H3;5-12H,1-2H2,3-4H3;4*1-2H3/b9-7-,14-8-;11-7-,12-9-,13-8+,14-10+;;;;
InChIKeyGRCFTRFMTIRYMR-VUUZVGDDSA-N
MW536.95 g/mol
LogP13.62
Rot. Bonds9

About (5Z)-1-[(1Z)-buta-1,3-dienyl]-2-methyl-4-methylidene-5-prop-2-enylidenecyclohexene;ethane;(3E,5Z)-4-[(2E,4Z)-hepta-2,4,6-trien-3-yl]sulfanylhepta-1,3,5-triene

(5Z)-1-[(1Z)-buta-1,3-dienyl]-2-methyl-4-methylidene-5-prop-2-enylidenecyclohexene;ethane;(3E,5Z)-4-[(2E,4Z)-hepta-2,4,6-trien-3-yl]sulfanylhepta-1,3,5-triene (PubChem CID 144783389) has the molecular formula C37H60S and a molecular weight of 536.95 g/mol. Its IUPAC name is (5Z)-1-[(1Z)-buta-1,3-dienyl]-2-methyl-4-methylidene-5-prop-2-enylidenecyclohexene;ethane;(3E,5Z)-4-[(2E,4Z)-hepta-2,4,6-trien-3-yl]sulfanylhepta-1,3,5-triene.

Molecular Properties

Compound Name(5Z)-1-[(1Z)-buta-1,3-dienyl]-2-methyl-4-methylidene-5-prop-2-enylidenecyclohexene;ethane;(3E,5Z)-4-[(2E,4Z)-hepta-2,4,6-trien-3-yl]sulfanylhepta-1,3,5-triene
PubChem CID144783389
Molecular FormulaC37H60S
Molecular Weight536.95 g/mol
Exact Mass536.44
IUPAC Name(5Z)-1-[(1Z)-buta-1,3-dienyl]-2-methyl-4-methylidene-5-prop-2-enylidenecyclohexene;ethane;(3E,5Z)-4-[(2E,4Z)-hepta-2,4,6-trien-3-yl]sulfanylhepta-1,3,5-triene
SMILESC=C/C=C\C(=C/C)SC(/C=C\C)=C/C=C.C=C/C=C\C1=C(C)CC(=C)/C(=C\C=C)C1.CC.CC.CC.CC
InChIInChI=1S/C15H18.C14H18S.4C2H6/c1-5-7-9-15-11-14(8-6-2)12(3)10-13(15)4;1-5-9-12-13(8-4)15-14(10-6-2)11-7-3;4*1-2/h5-9H,1-3,10-11H2,4H3;5-12H,1-2H2,3-4H3;4*1-2H3/b9-7-,14-8-;11-7-,12-9-,13-8+,14-10+;;;;
InChIKeyGRCFTRFMTIRYMR-VUUZVGDDSA-N
XLogP13.62
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.95
LogP ≤ 513.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (5Z)-1-[(1Z)-buta-1,3-dienyl]-2-methyl-4-methylidene-5-prop-2-enylidenecyclohexene;ethane;(3E,5Z)-4-[(2E,4Z)-hepta-2,4,6-trien-3-yl]sulfanylhepta-1,3,5-triene with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5Z)-1-[(1Z)-buta-1,3-dienyl]-2-methyl-4-methylidene-5-prop-2-enylidenecyclohexene;ethane;(3E,5Z)-4-[(2E,4Z)-hepta-2,4,6-trien-3-yl]sulfanylhepta-1,3,5-triene?
The IUPAC name of (5Z)-1-[(1Z)-buta-1,3-dienyl]-2-methyl-4-methylidene-5-prop-2-enylidenecyclohexene;ethane;(3E,5Z)-4-[(2E,4Z)-hepta-2,4,6-trien-3-yl]sulfanylhepta-1,3,5-triene (CID 144783389) is (5Z)-1-[(1Z)-buta-1,3-dienyl]-2-methyl-4-methylidene-5-prop-2-enylidenecyclohexene;ethane;(3E,5Z)-4-[(2E,4Z)-hepta-2,4,6-trien-3-yl]sulfanylhepta-1,3,5-triene.
What is the SMILES notation for (5Z)-1-[(1Z)-buta-1,3-dienyl]-2-methyl-4-methylidene-5-prop-2-enylidenecyclohexene;ethane;(3E,5Z)-4-[(2E,4Z)-hepta-2,4,6-trien-3-yl]sulfanylhepta-1,3,5-triene?
The canonical SMILES for (5Z)-1-[(1Z)-buta-1,3-dienyl]-2-methyl-4-methylidene-5-prop-2-enylidenecyclohexene;ethane;(3E,5Z)-4-[(2E,4Z)-hepta-2,4,6-trien-3-yl]sulfanylhepta-1,3,5-triene is C=C/C=C\C(=C/C)SC(/C=C\C)=C/C=C.C=C/C=C\C1=C(C)CC(=C)/C(=C\C=C)C1.CC.CC.CC.CC.
What is the InChIKey of (5Z)-1-[(1Z)-buta-1,3-dienyl]-2-methyl-4-methylidene-5-prop-2-enylidenecyclohexene;ethane;(3E,5Z)-4-[(2E,4Z)-hepta-2,4,6-trien-3-yl]sulfanylhepta-1,3,5-triene?
The InChIKey is GRCFTRFMTIRYMR-VUUZVGDDSA-N. The full InChI is InChI=1S/C15H18.C14H18S.4C2H6/c1-5-7-9-15-11-14(8-6-2)12(3)10-13(15)4;1-5-9-12-13(8-4)15-14(10-6-2)11-7-3;4*1-2/h5-9H,1-3,10-11H2,4H3;5-12H,1-2H2,3-4H3;4*1-2H3/b9-7-,14-8-;11-7-,12-9-,13-8+,14-10+;;;;.
What are the key properties of (5Z)-1-[(1Z)-buta-1,3-dienyl]-2-methyl-4-methylidene-5-prop-2-enylidenecyclohexene;ethane;(3E,5Z)-4-[(2E,4Z)-hepta-2,4,6-trien-3-yl]sulfanylhepta-1,3,5-triene?
(5Z)-1-[(1Z)-buta-1,3-dienyl]-2-methyl-4-methylidene-5-prop-2-enylidenecyclohexene;ethane;(3E,5Z)-4-[(2E,4Z)-hepta-2,4,6-trien-3-yl]sulfanylhepta-1,3,5-triene has a molecular weight of 536.95 g/mol, XLogP of 13.62, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-1-[(1Z)-buta-1,3-dienyl]-2-methyl-4-methylidene-5-prop-2-enylidenecyclohexene;ethane;(3E,5Z)-4-[(2E,4Z)-hepta-2,4,6-trien-3-yl]sulfanylhepta-1,3,5-triene is sourced from PubChem (CID 144783389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).