dimethyl 2-[(2Z)-3,7-dimethylocta-2,6-dienyl]-2-prop-2-ynylpropanedioate

C18H26O4 — CID 102303206

IUPACdimethyl 2-[(2Z)-3,7-dimethylocta-2,6-dienyl]-2-prop-2-ynylpropanedioate
SMILESC#CCC(C/C=C(/C)CCC=C(C)C)(C(=O)OC)C(=O)OC
InChIInChI=1S/C18H26O4/c1-7-12-18(16(19)21-5,17(20)22-6)13-11-15(4)10-8-9-14(2)3/h1,9,11H,8,10,12-13H2,2-6H3/b15-11-
InChIKeyNGYVBPDFGMBNHG-PTNGSMBKSA-N
MW306.40 g/mol
LogP3.42
Rot. Bonds8

About dimethyl 2-[(2Z)-3,7-dimethylocta-2,6-dienyl]-2-prop-2-ynylpropanedioate

dimethyl 2-[(2Z)-3,7-dimethylocta-2,6-dienyl]-2-prop-2-ynylpropanedioate (PubChem CID 102303206) has the molecular formula C18H26O4 and a molecular weight of 306.40 g/mol. Its IUPAC name is dimethyl 2-[(2Z)-3,7-dimethylocta-2,6-dienyl]-2-prop-2-ynylpropanedioate.

Molecular Properties

Compound Namedimethyl 2-[(2Z)-3,7-dimethylocta-2,6-dienyl]-2-prop-2-ynylpropanedioate
PubChem CID102303206
Molecular FormulaC18H26O4
Molecular Weight306.40 g/mol
Exact Mass306.18
IUPAC Namedimethyl 2-[(2Z)-3,7-dimethylocta-2,6-dienyl]-2-prop-2-ynylpropanedioate
SMILESC#CCC(C/C=C(/C)CCC=C(C)C)(C(=O)OC)C(=O)OC
InChIInChI=1S/C18H26O4/c1-7-12-18(16(19)21-5,17(20)22-6)13-11-15(4)10-8-9-14(2)3/h1,9,11H,8,10,12-13H2,2-6H3/b15-11-
InChIKeyNGYVBPDFGMBNHG-PTNGSMBKSA-N
XLogP3.42
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.40
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[(2Z)-3,7-dimethylocta-2,6-dienyl]-2-prop-2-ynylpropanedioate?
The IUPAC name of dimethyl 2-[(2Z)-3,7-dimethylocta-2,6-dienyl]-2-prop-2-ynylpropanedioate (CID 102303206) is dimethyl 2-[(2Z)-3,7-dimethylocta-2,6-dienyl]-2-prop-2-ynylpropanedioate.
What is the SMILES notation for dimethyl 2-[(2Z)-3,7-dimethylocta-2,6-dienyl]-2-prop-2-ynylpropanedioate?
The canonical SMILES for dimethyl 2-[(2Z)-3,7-dimethylocta-2,6-dienyl]-2-prop-2-ynylpropanedioate is C#CCC(C/C=C(/C)CCC=C(C)C)(C(=O)OC)C(=O)OC.
What is the InChIKey of dimethyl 2-[(2Z)-3,7-dimethylocta-2,6-dienyl]-2-prop-2-ynylpropanedioate?
The InChIKey is NGYVBPDFGMBNHG-PTNGSMBKSA-N. The full InChI is InChI=1S/C18H26O4/c1-7-12-18(16(19)21-5,17(20)22-6)13-11-15(4)10-8-9-14(2)3/h1,9,11H,8,10,12-13H2,2-6H3/b15-11-.
What are the key properties of dimethyl 2-[(2Z)-3,7-dimethylocta-2,6-dienyl]-2-prop-2-ynylpropanedioate?
dimethyl 2-[(2Z)-3,7-dimethylocta-2,6-dienyl]-2-prop-2-ynylpropanedioate has a molecular weight of 306.40 g/mol, XLogP of 3.42, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[(2Z)-3,7-dimethylocta-2,6-dienyl]-2-prop-2-ynylpropanedioate is sourced from PubChem (CID 102303206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).