methyl 3-[(6R)-6-hydroxy-3,7-dimethylocta-2,7-dienyl]-4-methoxybenzoate

C19H26O4 — CID 163031152

IUPACmethyl 3-[(6R)-6-hydroxy-3,7-dimethylocta-2,7-dienyl]-4-methoxybenzoate
SMILESC=C(C)[C@H](O)CCC(C)=CCc1cc(C(=O)OC)ccc1OC
InChIInChI=1S/C19H26O4/c1-13(2)17(20)10-7-14(3)6-8-15-12-16(19(21)23-5)9-11-18(15)22-4/h6,9,11-12,17,20H,1,7-8,10H2,2-5H3/t17-/m1/s1
InChIKeyZJZJHUQQKRCMTI-QGZVFWFLSA-N
MW318.41 g/mol
LogP3.69
Rot. Bonds8

About methyl 3-[(6R)-6-hydroxy-3,7-dimethylocta-2,7-dienyl]-4-methoxybenzoate

methyl 3-[(6R)-6-hydroxy-3,7-dimethylocta-2,7-dienyl]-4-methoxybenzoate (PubChem CID 163031152) has the molecular formula C19H26O4 and a molecular weight of 318.41 g/mol. Its IUPAC name is methyl 3-[(6R)-6-hydroxy-3,7-dimethylocta-2,7-dienyl]-4-methoxybenzoate.

Molecular Properties

Compound Namemethyl 3-[(6R)-6-hydroxy-3,7-dimethylocta-2,7-dienyl]-4-methoxybenzoate
PubChem CID163031152
Molecular FormulaC19H26O4
Molecular Weight318.41 g/mol
Exact Mass318.18
IUPAC Namemethyl 3-[(6R)-6-hydroxy-3,7-dimethylocta-2,7-dienyl]-4-methoxybenzoate
SMILESC=C(C)[C@H](O)CCC(C)=CCc1cc(C(=O)OC)ccc1OC
InChIInChI=1S/C19H26O4/c1-13(2)17(20)10-7-14(3)6-8-15-12-16(19(21)23-5)9-11-18(15)22-4/h6,9,11-12,17,20H,1,7-8,10H2,2-5H3/t17-/m1/s1
InChIKeyZJZJHUQQKRCMTI-QGZVFWFLSA-N
XLogP3.69
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.41
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[(6R)-6-hydroxy-3,7-dimethylocta-2,7-dienyl]-4-methoxybenzoate?
The IUPAC name of methyl 3-[(6R)-6-hydroxy-3,7-dimethylocta-2,7-dienyl]-4-methoxybenzoate (CID 163031152) is methyl 3-[(6R)-6-hydroxy-3,7-dimethylocta-2,7-dienyl]-4-methoxybenzoate.
What is the SMILES notation for methyl 3-[(6R)-6-hydroxy-3,7-dimethylocta-2,7-dienyl]-4-methoxybenzoate?
The canonical SMILES for methyl 3-[(6R)-6-hydroxy-3,7-dimethylocta-2,7-dienyl]-4-methoxybenzoate is C=C(C)[C@H](O)CCC(C)=CCc1cc(C(=O)OC)ccc1OC.
What is the InChIKey of methyl 3-[(6R)-6-hydroxy-3,7-dimethylocta-2,7-dienyl]-4-methoxybenzoate?
The InChIKey is ZJZJHUQQKRCMTI-QGZVFWFLSA-N. The full InChI is InChI=1S/C19H26O4/c1-13(2)17(20)10-7-14(3)6-8-15-12-16(19(21)23-5)9-11-18(15)22-4/h6,9,11-12,17,20H,1,7-8,10H2,2-5H3/t17-/m1/s1.
What are the key properties of methyl 3-[(6R)-6-hydroxy-3,7-dimethylocta-2,7-dienyl]-4-methoxybenzoate?
methyl 3-[(6R)-6-hydroxy-3,7-dimethylocta-2,7-dienyl]-4-methoxybenzoate has a molecular weight of 318.41 g/mol, XLogP of 3.69, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(6R)-6-hydroxy-3,7-dimethylocta-2,7-dienyl]-4-methoxybenzoate is sourced from PubChem (CID 163031152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).