butyl 4-methyl-2-methylidenepentanoate;(5-methyl-2-methylidenehexanoyl) 2-prop-2-enoyloxyoct-2-enoate

C30H48O7 — CID 174806891

IUPACbutyl 4-methyl-2-methylidenepentanoate;(5-methyl-2-methylidenehexanoyl) 2-prop-2-enoyloxyoct-2-enoate
SMILESC=C(CC(C)C)C(=O)OCCCC.C=CC(=O)OC(=CCCCCC)C(=O)OC(=O)C(=C)CCC(C)C
InChIInChI=1S/C19H28O5.C11H20O2/c1-6-8-9-10-11-16(23-17(20)7-2)19(22)24-18(21)15(5)13-12-14(3)4;1-5-6-7-13-11(12)10(4)8-9(2)3/h7,11,14H,2,5-6,8-10,12-13H2,1,3-4H3;9H,4-8H2,1-3H3
InChIKeyWRZCOLPOHSIWDV-UHFFFAOYSA-N
MW520.71 g/mol
LogP7.17
Rot. Bonds17

About butyl 4-methyl-2-methylidenepentanoate;(5-methyl-2-methylidenehexanoyl) 2-prop-2-enoyloxyoct-2-enoate

butyl 4-methyl-2-methylidenepentanoate;(5-methyl-2-methylidenehexanoyl) 2-prop-2-enoyloxyoct-2-enoate (PubChem CID 174806891) has the molecular formula C30H48O7 and a molecular weight of 520.71 g/mol. Its IUPAC name is butyl 4-methyl-2-methylidenepentanoate;(5-methyl-2-methylidenehexanoyl) 2-prop-2-enoyloxyoct-2-enoate.

Molecular Properties

Compound Namebutyl 4-methyl-2-methylidenepentanoate;(5-methyl-2-methylidenehexanoyl) 2-prop-2-enoyloxyoct-2-enoate
PubChem CID174806891
Molecular FormulaC30H48O7
Molecular Weight520.71 g/mol
Exact Mass520.34
IUPAC Namebutyl 4-methyl-2-methylidenepentanoate;(5-methyl-2-methylidenehexanoyl) 2-prop-2-enoyloxyoct-2-enoate
SMILESC=C(CC(C)C)C(=O)OCCCC.C=CC(=O)OC(=CCCCCC)C(=O)OC(=O)C(=C)CCC(C)C
InChIInChI=1S/C19H28O5.C11H20O2/c1-6-8-9-10-11-16(23-17(20)7-2)19(22)24-18(21)15(5)13-12-14(3)4;1-5-6-7-13-11(12)10(4)8-9(2)3/h7,11,14H,2,5-6,8-10,12-13H2,1,3-4H3;9H,4-8H2,1-3H3
InChIKeyWRZCOLPOHSIWDV-UHFFFAOYSA-N
XLogP7.17
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.71
LogP ≤ 57.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

diethyl (E)-2-but-3-enyl-3-methoxybut-2-enedioate
CID 14183977
[(3S)-3,7-dimethyloct-6-enyl] (Z)-2-methoxy-3,4-dimethylpent-2-enoate
CID 89528269
dibutyl (E)-2-[(E)-1,4-dibutoxy-1,4-dioxobut-2-en-2-yl]peroxy-3-(2-methylpentan-2-yl)but-2-enedioate
CID 140393744
1-O-butyl 4-O-(2-methylhexan-3-yl) (E)-3-[(E)-4-[(E)-1,4-dibutoxy-1,4-dioxobut-2-en-2-yl]oxy-4-oxobut-2-enoyl]oxy-2-propan-2-ylbut-2-enedioate
CID 140723109
2-[(E)-3-(1-carboxypentoxy)-2-methyl-3-oxoprop-1-enyl]hexanoic acid
CID 142755179
diethyl (Z)-2-[(Z)-octadec-9-enoyl]oxybut-2-enedioate
CID 142796845
2-ethylhexyl (E)-2-prop-2-enoyloxyhept-2-enoate
CID 145762588
ethyl (4Z)-2-(2-methylbutyl)-4-(2-methylbutylidene)-5-oxo-1,3-dioxolane-2-carboxylate
CID 146553482
Hexyl 2-but-2-enoyloxy-3,5-dimethylhexanoate
CID 174214716
Hexyl 2-ethylbut-2-enoate;(3-methoxy-3-oxoprop-1-en-2-yl) 2-methylprop-2-enoate
CID 174881734
diethyl 4-cyclopropyl-6-methyl-4H-pyran-2,5-dicarboxylate
CID 56851205
(2-methyl-4-oxopyran-3-yl) (4S)-4-prop-1-en-2-ylcyclohexene-1-carboxylate
CID 101264998

Frequently Asked Questions

What is the IUPAC name of butyl 4-methyl-2-methylidenepentanoate;(5-methyl-2-methylidenehexanoyl) 2-prop-2-enoyloxyoct-2-enoate?
The IUPAC name of butyl 4-methyl-2-methylidenepentanoate;(5-methyl-2-methylidenehexanoyl) 2-prop-2-enoyloxyoct-2-enoate (CID 174806891) is butyl 4-methyl-2-methylidenepentanoate;(5-methyl-2-methylidenehexanoyl) 2-prop-2-enoyloxyoct-2-enoate.
What is the SMILES notation for butyl 4-methyl-2-methylidenepentanoate;(5-methyl-2-methylidenehexanoyl) 2-prop-2-enoyloxyoct-2-enoate?
The canonical SMILES for butyl 4-methyl-2-methylidenepentanoate;(5-methyl-2-methylidenehexanoyl) 2-prop-2-enoyloxyoct-2-enoate is C=C(CC(C)C)C(=O)OCCCC.C=CC(=O)OC(=CCCCCC)C(=O)OC(=O)C(=C)CCC(C)C.
What is the InChIKey of butyl 4-methyl-2-methylidenepentanoate;(5-methyl-2-methylidenehexanoyl) 2-prop-2-enoyloxyoct-2-enoate?
The InChIKey is WRZCOLPOHSIWDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28O5.C11H20O2/c1-6-8-9-10-11-16(23-17(20)7-2)19(22)24-18(21)15(5)13-12-14(3)4;1-5-6-7-13-11(12)10(4)8-9(2)3/h7,11,14H,2,5-6,8-10,12-13H2,1,3-4H3;9H,4-8H2,1-3H3.
What are the key properties of butyl 4-methyl-2-methylidenepentanoate;(5-methyl-2-methylidenehexanoyl) 2-prop-2-enoyloxyoct-2-enoate?
butyl 4-methyl-2-methylidenepentanoate;(5-methyl-2-methylidenehexanoyl) 2-prop-2-enoyloxyoct-2-enoate has a molecular weight of 520.71 g/mol, XLogP of 7.17, 17 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-methyl-2-methylidenepentanoate;(5-methyl-2-methylidenehexanoyl) 2-prop-2-enoyloxyoct-2-enoate is sourced from PubChem (CID 174806891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).