[(3Z,5Z)-5-[2-(1-ethylcyclohexyl)oxy-2-oxoethoxy]-4-methylhepta-1,3,5-trien-2-yl]-[(3E)-hexa-1,3,5-trien-3-yl]-phenylsulfanium

C30H39O3S+ — CID 58520285

IUPAC[(3Z,5Z)-5-[2-(1-ethylcyclohexyl)oxy-2-oxoethoxy]-4-methylhepta-1,3,5-trien-2-yl]-[(3E)-hexa-1,3,5-trien-3-yl]-phenylsulfanium
SMILESC=C/C=C(\C=C)[S+](C(=C)/C=C(C)\C(=C\C)OCC(=O)OC1(CC)CCCCC1)c1ccccc1
InChIInChI=1S/C30H39O3S/c1-7-17-26(8-2)34(27-18-13-11-14-19-27)25(6)22-24(5)28(9-3)32-23-29(31)33-30(10-4)20-15-12-16-21-30/h7-9,11,13-14,17-19,22H,1-2,6,10,12,15-16,20-21,23H2,3-5H3/q+1/b24-22-,26-17+,28-9-
InChIKeyMOUNAVDTSFUQDZ-DKALETMFSA-N
MW479.71 g/mol
LogP7.96
Rot. Bonds12

About [(3Z,5Z)-5-[2-(1-ethylcyclohexyl)oxy-2-oxoethoxy]-4-methylhepta-1,3,5-trien-2-yl]-[(3E)-hexa-1,3,5-trien-3-yl]-phenylsulfanium

[(3Z,5Z)-5-[2-(1-ethylcyclohexyl)oxy-2-oxoethoxy]-4-methylhepta-1,3,5-trien-2-yl]-[(3E)-hexa-1,3,5-trien-3-yl]-phenylsulfanium (PubChem CID 58520285) has the molecular formula C30H39O3S+ and a molecular weight of 479.71 g/mol. Its IUPAC name is [(3Z,5Z)-5-[2-(1-ethylcyclohexyl)oxy-2-oxoethoxy]-4-methylhepta-1,3,5-trien-2-yl]-[(3E)-hexa-1,3,5-trien-3-yl]-phenylsulfanium.

Molecular Properties

Compound Name[(3Z,5Z)-5-[2-(1-ethylcyclohexyl)oxy-2-oxoethoxy]-4-methylhepta-1,3,5-trien-2-yl]-[(3E)-hexa-1,3,5-trien-3-yl]-phenylsulfanium
PubChem CID58520285
Molecular FormulaC30H39O3S+
Molecular Weight479.71 g/mol
Exact Mass479.26
IUPAC Name[(3Z,5Z)-5-[2-(1-ethylcyclohexyl)oxy-2-oxoethoxy]-4-methylhepta-1,3,5-trien-2-yl]-[(3E)-hexa-1,3,5-trien-3-yl]-phenylsulfanium
SMILESC=C/C=C(\C=C)[S+](C(=C)/C=C(C)\C(=C\C)OCC(=O)OC1(CC)CCCCC1)c1ccccc1
InChIInChI=1S/C30H39O3S/c1-7-17-26(8-2)34(27-18-13-11-14-19-27)25(6)22-24(5)28(9-3)32-23-29(31)33-30(10-4)20-15-12-16-21-30/h7-9,11,13-14,17-19,22H,1-2,6,10,12,15-16,20-21,23H2,3-5H3/q+1/b24-22-,26-17+,28-9-
InChIKeyMOUNAVDTSFUQDZ-DKALETMFSA-N
XLogP7.96
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.71
LogP ≤ 57.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(3Z,5Z)-5-[2-(1-ethylcyclohexyl)oxy-2-oxoethoxy]-4-methylhepta-1,3,5-trien-2-yl]-[(3E)-hexa-1,3,5-trien-3-yl]-phenylsulfanium?
The IUPAC name of [(3Z,5Z)-5-[2-(1-ethylcyclohexyl)oxy-2-oxoethoxy]-4-methylhepta-1,3,5-trien-2-yl]-[(3E)-hexa-1,3,5-trien-3-yl]-phenylsulfanium (CID 58520285) is [(3Z,5Z)-5-[2-(1-ethylcyclohexyl)oxy-2-oxoethoxy]-4-methylhepta-1,3,5-trien-2-yl]-[(3E)-hexa-1,3,5-trien-3-yl]-phenylsulfanium.
What is the SMILES notation for [(3Z,5Z)-5-[2-(1-ethylcyclohexyl)oxy-2-oxoethoxy]-4-methylhepta-1,3,5-trien-2-yl]-[(3E)-hexa-1,3,5-trien-3-yl]-phenylsulfanium?
The canonical SMILES for [(3Z,5Z)-5-[2-(1-ethylcyclohexyl)oxy-2-oxoethoxy]-4-methylhepta-1,3,5-trien-2-yl]-[(3E)-hexa-1,3,5-trien-3-yl]-phenylsulfanium is C=C/C=C(\C=C)[S+](C(=C)/C=C(C)\C(=C\C)OCC(=O)OC1(CC)CCCCC1)c1ccccc1.
What is the InChIKey of [(3Z,5Z)-5-[2-(1-ethylcyclohexyl)oxy-2-oxoethoxy]-4-methylhepta-1,3,5-trien-2-yl]-[(3E)-hexa-1,3,5-trien-3-yl]-phenylsulfanium?
The InChIKey is MOUNAVDTSFUQDZ-DKALETMFSA-N. The full InChI is InChI=1S/C30H39O3S/c1-7-17-26(8-2)34(27-18-13-11-14-19-27)25(6)22-24(5)28(9-3)32-23-29(31)33-30(10-4)20-15-12-16-21-30/h7-9,11,13-14,17-19,22H,1-2,6,10,12,15-16,20-21,23H2,3-5H3/q+1/b24-22-,26-17+,28-9-.
What are the key properties of [(3Z,5Z)-5-[2-(1-ethylcyclohexyl)oxy-2-oxoethoxy]-4-methylhepta-1,3,5-trien-2-yl]-[(3E)-hexa-1,3,5-trien-3-yl]-phenylsulfanium?
[(3Z,5Z)-5-[2-(1-ethylcyclohexyl)oxy-2-oxoethoxy]-4-methylhepta-1,3,5-trien-2-yl]-[(3E)-hexa-1,3,5-trien-3-yl]-phenylsulfanium has a molecular weight of 479.71 g/mol, XLogP of 7.96, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3Z,5Z)-5-[2-(1-ethylcyclohexyl)oxy-2-oxoethoxy]-4-methylhepta-1,3,5-trien-2-yl]-[(3E)-hexa-1,3,5-trien-3-yl]-phenylsulfanium is sourced from PubChem (CID 58520285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).