dimethyl 2-[4-(1-methylcyclopentyl)-2-propan-2-ylbuta-2,3-dienyl]-2-prop-2-ynylpropanedioate

C21H30O4 — CID 71507708

IUPACdimethyl 2-[4-(1-methylcyclopentyl)-2-propan-2-ylbuta-2,3-dienyl]-2-prop-2-ynylpropanedioate
SMILESC#CCC(CC(=C=CC1(C)CCCC1)C(C)C)(C(=O)OC)C(=O)OC
InChIInChI=1S/C21H30O4/c1-7-11-21(18(22)24-5,19(23)25-6)15-17(16(2)3)10-14-20(4)12-8-9-13-20/h1,14,16H,8-9,11-13,15H2,2-6H3
InChIKeyNRLARPNFEXRSHX-UHFFFAOYSA-N
MW346.47 g/mol
LogP4.05
Rot. Bonds7

About dimethyl 2-[4-(1-methylcyclopentyl)-2-propan-2-ylbuta-2,3-dienyl]-2-prop-2-ynylpropanedioate

dimethyl 2-[4-(1-methylcyclopentyl)-2-propan-2-ylbuta-2,3-dienyl]-2-prop-2-ynylpropanedioate (PubChem CID 71507708) has the molecular formula C21H30O4 and a molecular weight of 346.47 g/mol. Its IUPAC name is dimethyl 2-[4-(1-methylcyclopentyl)-2-propan-2-ylbuta-2,3-dienyl]-2-prop-2-ynylpropanedioate.

Molecular Properties

Compound Namedimethyl 2-[4-(1-methylcyclopentyl)-2-propan-2-ylbuta-2,3-dienyl]-2-prop-2-ynylpropanedioate
PubChem CID71507708
Molecular FormulaC21H30O4
Molecular Weight346.47 g/mol
Exact Mass346.21
IUPAC Namedimethyl 2-[4-(1-methylcyclopentyl)-2-propan-2-ylbuta-2,3-dienyl]-2-prop-2-ynylpropanedioate
SMILESC#CCC(CC(=C=CC1(C)CCCC1)C(C)C)(C(=O)OC)C(=O)OC
InChIInChI=1S/C21H30O4/c1-7-11-21(18(22)24-5,19(23)25-6)15-17(16(2)3)10-14-20(4)12-8-9-13-20/h1,14,16H,8-9,11-13,15H2,2-6H3
InChIKeyNRLARPNFEXRSHX-UHFFFAOYSA-N
XLogP4.05
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.47
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', '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-[4-(1-methylcyclopentyl)-2-propan-2-ylbuta-2,3-dienyl]-2-prop-2-ynylpropanedioate?
The IUPAC name of dimethyl 2-[4-(1-methylcyclopentyl)-2-propan-2-ylbuta-2,3-dienyl]-2-prop-2-ynylpropanedioate (CID 71507708) is dimethyl 2-[4-(1-methylcyclopentyl)-2-propan-2-ylbuta-2,3-dienyl]-2-prop-2-ynylpropanedioate.
What is the SMILES notation for dimethyl 2-[4-(1-methylcyclopentyl)-2-propan-2-ylbuta-2,3-dienyl]-2-prop-2-ynylpropanedioate?
The canonical SMILES for dimethyl 2-[4-(1-methylcyclopentyl)-2-propan-2-ylbuta-2,3-dienyl]-2-prop-2-ynylpropanedioate is C#CCC(CC(=C=CC1(C)CCCC1)C(C)C)(C(=O)OC)C(=O)OC.
What is the InChIKey of dimethyl 2-[4-(1-methylcyclopentyl)-2-propan-2-ylbuta-2,3-dienyl]-2-prop-2-ynylpropanedioate?
The InChIKey is NRLARPNFEXRSHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30O4/c1-7-11-21(18(22)24-5,19(23)25-6)15-17(16(2)3)10-14-20(4)12-8-9-13-20/h1,14,16H,8-9,11-13,15H2,2-6H3.
What are the key properties of dimethyl 2-[4-(1-methylcyclopentyl)-2-propan-2-ylbuta-2,3-dienyl]-2-prop-2-ynylpropanedioate?
dimethyl 2-[4-(1-methylcyclopentyl)-2-propan-2-ylbuta-2,3-dienyl]-2-prop-2-ynylpropanedioate has a molecular weight of 346.47 g/mol, XLogP of 4.05, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[4-(1-methylcyclopentyl)-2-propan-2-ylbuta-2,3-dienyl]-2-prop-2-ynylpropanedioate is sourced from PubChem (CID 71507708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).