butane;(3E)-2,3-dimethoxy-5-methylidenehepta-1,3-diene;[4-(4-methoxycyclohexa-1,3-dien-1-yl)cyclohexa-1,3-dien-1-yl] 2-methylprop-2-enoate;methyl propanoate

C35H54O7 — CID 144680811

IUPACbutane;(3E)-2,3-dimethoxy-5-methylidenehepta-1,3-diene;[4-(4-methoxycyclohexa-1,3-dien-1-yl)cyclohexa-1,3-dien-1-yl] 2-methylprop-2-enoate;methyl propanoate
SMILESC=C(/C=C(/OC)C(=C)OC)CC.C=C(C)C(=O)OC1=CC=C(C2=CC=C(OC)CC2)CC1.CCC(=O)OC.CCCC
InChIInChI=1S/C17H20O3.C10H16O2.C4H8O2.C4H10/c1-12(2)17(18)20-16-10-6-14(7-11-16)13-4-8-15(19-3)9-5-13;1-6-8(2)7-10(12-5)9(3)11-4;1-3-4(5)6-2;1-3-4-2/h4,6,8,10H,1,5,7,9,11H2,2-3H3;7H,2-3,6H2,1,4-5H3;3H2,1-2H3;3-4H2,1-2H3/b;10-7+;;
InChIKeySBYPSANXHDTTNL-AUIFUJCBSA-N
MW586.81 g/mol
LogP8.98
Rot. Bonds11

About butane;(3E)-2,3-dimethoxy-5-methylidenehepta-1,3-diene;[4-(4-methoxycyclohexa-1,3-dien-1-yl)cyclohexa-1,3-dien-1-yl] 2-methylprop-2-enoate;methyl propanoate

butane;(3E)-2,3-dimethoxy-5-methylidenehepta-1,3-diene;[4-(4-methoxycyclohexa-1,3-dien-1-yl)cyclohexa-1,3-dien-1-yl] 2-methylprop-2-enoate;methyl propanoate (PubChem CID 144680811) has the molecular formula C35H54O7 and a molecular weight of 586.81 g/mol. Its IUPAC name is butane;(3E)-2,3-dimethoxy-5-methylidenehepta-1,3-diene;[4-(4-methoxycyclohexa-1,3-dien-1-yl)cyclohexa-1,3-dien-1-yl] 2-methylprop-2-enoate;methyl propanoate.

Molecular Properties

Compound Namebutane;(3E)-2,3-dimethoxy-5-methylidenehepta-1,3-diene;[4-(4-methoxycyclohexa-1,3-dien-1-yl)cyclohexa-1,3-dien-1-yl] 2-methylprop-2-enoate;methyl propanoate
PubChem CID144680811
Molecular FormulaC35H54O7
Molecular Weight586.81 g/mol
Exact Mass586.39
IUPAC Namebutane;(3E)-2,3-dimethoxy-5-methylidenehepta-1,3-diene;[4-(4-methoxycyclohexa-1,3-dien-1-yl)cyclohexa-1,3-dien-1-yl] 2-methylprop-2-enoate;methyl propanoate
SMILESC=C(/C=C(/OC)C(=C)OC)CC.C=C(C)C(=O)OC1=CC=C(C2=CC=C(OC)CC2)CC1.CCC(=O)OC.CCCC
InChIInChI=1S/C17H20O3.C10H16O2.C4H8O2.C4H10/c1-12(2)17(18)20-16-10-6-14(7-11-16)13-4-8-15(19-3)9-5-13;1-6-8(2)7-10(12-5)9(3)11-4;1-3-4(5)6-2;1-3-4-2/h4,6,8,10H,1,5,7,9,11H2,2-3H3;7H,2-3,6H2,1,4-5H3;3H2,1-2H3;3-4H2,1-2H3/b;10-7+;;
InChIKeySBYPSANXHDTTNL-AUIFUJCBSA-N
XLogP8.98
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.81
LogP ≤ 58.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of butane;(3E)-2,3-dimethoxy-5-methylidenehepta-1,3-diene;[4-(4-methoxycyclohexa-1,3-dien-1-yl)cyclohexa-1,3-dien-1-yl] 2-methylprop-2-enoate;methyl propanoate?
The IUPAC name of butane;(3E)-2,3-dimethoxy-5-methylidenehepta-1,3-diene;[4-(4-methoxycyclohexa-1,3-dien-1-yl)cyclohexa-1,3-dien-1-yl] 2-methylprop-2-enoate;methyl propanoate (CID 144680811) is butane;(3E)-2,3-dimethoxy-5-methylidenehepta-1,3-diene;[4-(4-methoxycyclohexa-1,3-dien-1-yl)cyclohexa-1,3-dien-1-yl] 2-methylprop-2-enoate;methyl propanoate.
What is the SMILES notation for butane;(3E)-2,3-dimethoxy-5-methylidenehepta-1,3-diene;[4-(4-methoxycyclohexa-1,3-dien-1-yl)cyclohexa-1,3-dien-1-yl] 2-methylprop-2-enoate;methyl propanoate?
The canonical SMILES for butane;(3E)-2,3-dimethoxy-5-methylidenehepta-1,3-diene;[4-(4-methoxycyclohexa-1,3-dien-1-yl)cyclohexa-1,3-dien-1-yl] 2-methylprop-2-enoate;methyl propanoate is C=C(/C=C(/OC)C(=C)OC)CC.C=C(C)C(=O)OC1=CC=C(C2=CC=C(OC)CC2)CC1.CCC(=O)OC.CCCC.
What is the InChIKey of butane;(3E)-2,3-dimethoxy-5-methylidenehepta-1,3-diene;[4-(4-methoxycyclohexa-1,3-dien-1-yl)cyclohexa-1,3-dien-1-yl] 2-methylprop-2-enoate;methyl propanoate?
The InChIKey is SBYPSANXHDTTNL-AUIFUJCBSA-N. The full InChI is InChI=1S/C17H20O3.C10H16O2.C4H8O2.C4H10/c1-12(2)17(18)20-16-10-6-14(7-11-16)13-4-8-15(19-3)9-5-13;1-6-8(2)7-10(12-5)9(3)11-4;1-3-4(5)6-2;1-3-4-2/h4,6,8,10H,1,5,7,9,11H2,2-3H3;7H,2-3,6H2,1,4-5H3;3H2,1-2H3;3-4H2,1-2H3/b;10-7+;;.
What are the key properties of butane;(3E)-2,3-dimethoxy-5-methylidenehepta-1,3-diene;[4-(4-methoxycyclohexa-1,3-dien-1-yl)cyclohexa-1,3-dien-1-yl] 2-methylprop-2-enoate;methyl propanoate?
butane;(3E)-2,3-dimethoxy-5-methylidenehepta-1,3-diene;[4-(4-methoxycyclohexa-1,3-dien-1-yl)cyclohexa-1,3-dien-1-yl] 2-methylprop-2-enoate;methyl propanoate has a molecular weight of 586.81 g/mol, XLogP of 8.98, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for butane;(3E)-2,3-dimethoxy-5-methylidenehepta-1,3-diene;[4-(4-methoxycyclohexa-1,3-dien-1-yl)cyclohexa-1,3-dien-1-yl] 2-methylprop-2-enoate;methyl propanoate is sourced from PubChem (CID 144680811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).