methane;3-(3-methylidenepent-4-enoxy)-5-propan-2-yloxybenzaldehyde;sulfane

C17H26O3S — CID 142197617

IUPACmethane;3-(3-methylidenepent-4-enoxy)-5-propan-2-yloxybenzaldehyde;sulfane
SMILESC.C=CC(=C)CCOc1cc(C=O)cc(OC(C)C)c1.S
InChIInChI=1S/C16H20O3.CH4.H2S/c1-5-13(4)6-7-18-15-8-14(11-17)9-16(10-15)19-12(2)3;;/h5,8-12H,1,4,6-7H2,2-3H3;1H4;1H2
InChIKeyCGVLAVOGZPYEGQ-UHFFFAOYSA-N
MW310.46 g/mol
LogP4.55
Rot. Bonds8

About methane;3-(3-methylidenepent-4-enoxy)-5-propan-2-yloxybenzaldehyde;sulfane

methane;3-(3-methylidenepent-4-enoxy)-5-propan-2-yloxybenzaldehyde;sulfane (PubChem CID 142197617) has the molecular formula C17H26O3S and a molecular weight of 310.46 g/mol. Its IUPAC name is methane;3-(3-methylidenepent-4-enoxy)-5-propan-2-yloxybenzaldehyde;sulfane.

Molecular Properties

Compound Namemethane;3-(3-methylidenepent-4-enoxy)-5-propan-2-yloxybenzaldehyde;sulfane
PubChem CID142197617
Molecular FormulaC17H26O3S
Molecular Weight310.46 g/mol
Exact Mass310.16
IUPAC Namemethane;3-(3-methylidenepent-4-enoxy)-5-propan-2-yloxybenzaldehyde;sulfane
SMILESC.C=CC(=C)CCOc1cc(C=O)cc(OC(C)C)c1.S
InChIInChI=1S/C16H20O3.CH4.H2S/c1-5-13(4)6-7-18-15-8-14(11-17)9-16(10-15)19-12(2)3;;/h5,8-12H,1,4,6-7H2,2-3H3;1H4;1H2
InChIKeyCGVLAVOGZPYEGQ-UHFFFAOYSA-N
XLogP4.55
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.46
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methane;3-(3-methylidenepent-4-enoxy)-5-propan-2-yloxybenzaldehyde;sulfane?
The IUPAC name of methane;3-(3-methylidenepent-4-enoxy)-5-propan-2-yloxybenzaldehyde;sulfane (CID 142197617) is methane;3-(3-methylidenepent-4-enoxy)-5-propan-2-yloxybenzaldehyde;sulfane.
What is the SMILES notation for methane;3-(3-methylidenepent-4-enoxy)-5-propan-2-yloxybenzaldehyde;sulfane?
The canonical SMILES for methane;3-(3-methylidenepent-4-enoxy)-5-propan-2-yloxybenzaldehyde;sulfane is C.C=CC(=C)CCOc1cc(C=O)cc(OC(C)C)c1.S.
What is the InChIKey of methane;3-(3-methylidenepent-4-enoxy)-5-propan-2-yloxybenzaldehyde;sulfane?
The InChIKey is CGVLAVOGZPYEGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20O3.CH4.H2S/c1-5-13(4)6-7-18-15-8-14(11-17)9-16(10-15)19-12(2)3;;/h5,8-12H,1,4,6-7H2,2-3H3;1H4;1H2.
What are the key properties of methane;3-(3-methylidenepent-4-enoxy)-5-propan-2-yloxybenzaldehyde;sulfane?
methane;3-(3-methylidenepent-4-enoxy)-5-propan-2-yloxybenzaldehyde;sulfane has a molecular weight of 310.46 g/mol, XLogP of 4.55, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methane;3-(3-methylidenepent-4-enoxy)-5-propan-2-yloxybenzaldehyde;sulfane is sourced from PubChem (CID 142197617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).