4-ethenyl-1,3-dioxolan-2-one;2-methylbuta-1,3-diene;4-(3-methylcyclohex-3-en-1-yl)-1,3-dioxolan-2-one;4-(4-methylcyclohex-3-en-1-yl)-1,3-dioxolan-2-one

C30H42O9 — CID 162126641

IUPAC4-ethenyl-1,3-dioxolan-2-one;2-methylbuta-1,3-diene;4-(3-methylcyclohex-3-en-1-yl)-1,3-dioxolan-2-one;4-(4-methylcyclohex-3-en-1-yl)-1,3-dioxolan-2-one
SMILESC=CC(=C)C.C=CC1COC(=O)O1.CC1=CCC(C2COC(=O)O2)CC1.CC1=CCCC(C2COC(=O)O2)C1
InChIInChI=1S/2C10H14O3.C5H6O3.C5H8/c1-7-2-4-8(5-3-7)9-6-12-10(11)13-9;1-7-3-2-4-8(5-7)9-6-12-10(11)13-9;1-2-4-3-7-5(6)8-4;1-4-5(2)3/h2,8-9H,3-6H2,1H3;3,8-9H,2,4-6H2,1H3;2,4H,1,3H2;4H,1-2H2,3H3
InChIKeyZICTUHDOTLRFSG-UHFFFAOYSA-N
MW546.66 g/mol
LogP6.99
Rot. Bonds4

About 4-ethenyl-1,3-dioxolan-2-one;2-methylbuta-1,3-diene;4-(3-methylcyclohex-3-en-1-yl)-1,3-dioxolan-2-one;4-(4-methylcyclohex-3-en-1-yl)-1,3-dioxolan-2-one

4-ethenyl-1,3-dioxolan-2-one;2-methylbuta-1,3-diene;4-(3-methylcyclohex-3-en-1-yl)-1,3-dioxolan-2-one;4-(4-methylcyclohex-3-en-1-yl)-1,3-dioxolan-2-one (PubChem CID 162126641) has the molecular formula C30H42O9 and a molecular weight of 546.66 g/mol. Its IUPAC name is 4-ethenyl-1,3-dioxolan-2-one;2-methylbuta-1,3-diene;4-(3-methylcyclohex-3-en-1-yl)-1,3-dioxolan-2-one;4-(4-methylcyclohex-3-en-1-yl)-1,3-dioxolan-2-one.

Molecular Properties

Compound Name4-ethenyl-1,3-dioxolan-2-one;2-methylbuta-1,3-diene;4-(3-methylcyclohex-3-en-1-yl)-1,3-dioxolan-2-one;4-(4-methylcyclohex-3-en-1-yl)-1,3-dioxolan-2-one
PubChem CID162126641
Molecular FormulaC30H42O9
Molecular Weight546.66 g/mol
Exact Mass546.28
IUPAC Name4-ethenyl-1,3-dioxolan-2-one;2-methylbuta-1,3-diene;4-(3-methylcyclohex-3-en-1-yl)-1,3-dioxolan-2-one;4-(4-methylcyclohex-3-en-1-yl)-1,3-dioxolan-2-one
SMILESC=CC(=C)C.C=CC1COC(=O)O1.CC1=CCC(C2COC(=O)O2)CC1.CC1=CCCC(C2COC(=O)O2)C1
InChIInChI=1S/2C10H14O3.C5H6O3.C5H8/c1-7-2-4-8(5-3-7)9-6-12-10(11)13-9;1-7-3-2-4-8(5-7)9-6-12-10(11)13-9;1-2-4-3-7-5(6)8-4;1-4-5(2)3/h2,8-9H,3-6H2,1H3;3,8-9H,2,4-6H2,1H3;2,4H,1,3H2;4H,1-2H2,3H3
InChIKeyZICTUHDOTLRFSG-UHFFFAOYSA-N
XLogP6.99
TPSA106.59 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.66
LogP ≤ 56.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-ethenyl-1,3-dioxolan-2-one;2-methylbuta-1,3-diene;4-(3-methylcyclohex-3-en-1-yl)-1,3-dioxolan-2-one;4-(4-methylcyclohex-3-en-1-yl)-1,3-dioxolan-2-one?
The IUPAC name of 4-ethenyl-1,3-dioxolan-2-one;2-methylbuta-1,3-diene;4-(3-methylcyclohex-3-en-1-yl)-1,3-dioxolan-2-one;4-(4-methylcyclohex-3-en-1-yl)-1,3-dioxolan-2-one (CID 162126641) is 4-ethenyl-1,3-dioxolan-2-one;2-methylbuta-1,3-diene;4-(3-methylcyclohex-3-en-1-yl)-1,3-dioxolan-2-one;4-(4-methylcyclohex-3-en-1-yl)-1,3-dioxolan-2-one.
What is the SMILES notation for 4-ethenyl-1,3-dioxolan-2-one;2-methylbuta-1,3-diene;4-(3-methylcyclohex-3-en-1-yl)-1,3-dioxolan-2-one;4-(4-methylcyclohex-3-en-1-yl)-1,3-dioxolan-2-one?
The canonical SMILES for 4-ethenyl-1,3-dioxolan-2-one;2-methylbuta-1,3-diene;4-(3-methylcyclohex-3-en-1-yl)-1,3-dioxolan-2-one;4-(4-methylcyclohex-3-en-1-yl)-1,3-dioxolan-2-one is C=CC(=C)C.C=CC1COC(=O)O1.CC1=CCC(C2COC(=O)O2)CC1.CC1=CCCC(C2COC(=O)O2)C1.
What is the InChIKey of 4-ethenyl-1,3-dioxolan-2-one;2-methylbuta-1,3-diene;4-(3-methylcyclohex-3-en-1-yl)-1,3-dioxolan-2-one;4-(4-methylcyclohex-3-en-1-yl)-1,3-dioxolan-2-one?
The InChIKey is ZICTUHDOTLRFSG-UHFFFAOYSA-N. The full InChI is InChI=1S/2C10H14O3.C5H6O3.C5H8/c1-7-2-4-8(5-3-7)9-6-12-10(11)13-9;1-7-3-2-4-8(5-7)9-6-12-10(11)13-9;1-2-4-3-7-5(6)8-4;1-4-5(2)3/h2,8-9H,3-6H2,1H3;3,8-9H,2,4-6H2,1H3;2,4H,1,3H2;4H,1-2H2,3H3.
What are the key properties of 4-ethenyl-1,3-dioxolan-2-one;2-methylbuta-1,3-diene;4-(3-methylcyclohex-3-en-1-yl)-1,3-dioxolan-2-one;4-(4-methylcyclohex-3-en-1-yl)-1,3-dioxolan-2-one?
4-ethenyl-1,3-dioxolan-2-one;2-methylbuta-1,3-diene;4-(3-methylcyclohex-3-en-1-yl)-1,3-dioxolan-2-one;4-(4-methylcyclohex-3-en-1-yl)-1,3-dioxolan-2-one has a molecular weight of 546.66 g/mol, XLogP of 6.99, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethenyl-1,3-dioxolan-2-one;2-methylbuta-1,3-diene;4-(3-methylcyclohex-3-en-1-yl)-1,3-dioxolan-2-one;4-(4-methylcyclohex-3-en-1-yl)-1,3-dioxolan-2-one is sourced from PubChem (CID 162126641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).