butyl 6-hydroxy-4,4-dimethyl-2-methylideneheptanoate

C14H26O3 — CID 138965828

IUPACbutyl 6-hydroxy-4,4-dimethyl-2-methylideneheptanoate
SMILESC=C(CC(C)(C)CC(C)O)C(=O)OCCCC
InChIInChI=1S/C14H26O3/c1-6-7-8-17-13(16)11(2)9-14(4,5)10-12(3)15/h12,15H,2,6-10H2,1,3-5H3
InChIKeyPBRSPCGZASAAQO-UHFFFAOYSA-N
MW242.36 g/mol
LogP3.07
Rot. Bonds8

About butyl 6-hydroxy-4,4-dimethyl-2-methylideneheptanoate

butyl 6-hydroxy-4,4-dimethyl-2-methylideneheptanoate (PubChem CID 138965828) has the molecular formula C14H26O3 and a molecular weight of 242.36 g/mol. Its IUPAC name is butyl 6-hydroxy-4,4-dimethyl-2-methylideneheptanoate.

Molecular Properties

Compound Namebutyl 6-hydroxy-4,4-dimethyl-2-methylideneheptanoate
PubChem CID138965828
Molecular FormulaC14H26O3
Molecular Weight242.36 g/mol
Exact Mass242.19
IUPAC Namebutyl 6-hydroxy-4,4-dimethyl-2-methylideneheptanoate
SMILESC=C(CC(C)(C)CC(C)O)C(=O)OCCCC
InChIInChI=1S/C14H26O3/c1-6-7-8-17-13(16)11(2)9-14(4,5)10-12(3)15/h12,15H,2,6-10H2,1,3-5H3
InChIKeyPBRSPCGZASAAQO-UHFFFAOYSA-N
XLogP3.07
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.36
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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CID 123256400
butyl 2-methylidenepentanoate;propan-2-yl 2-methylidenepentanoate
CID 134518483
3-(4-hydroxy-2-methylidenepentanoyl)oxypropyl 4-hydroxy-2-methylidenepentanoate
CID 174299027
propyl 4-hydroxy-2-methylidenepentanoate
CID 88746999
butyl 2-methylideneoctanoate
CID 23364330
2-[4,6-bis(butoxycarbonyl)-2-ethyl-2,4-dimethylhept-6-enoyl]oxy-2-hydroxyethanesulfonic acid
CID 163613597
butyl 8,8-dihydroxy-2-methylideneoctanoate
CID 88685584
butyl 2-(trimethylsilylmethyl)prop-2-enoate
CID 87213059
butyl 2-hydroxyprop-2-enoate
CID 18317140
pentyl 5-methyl-2-methylidenehexanoate
CID 175083218
hexyl 2-methylidenebutanoate;2-methylprop-1-ene
CID 88842326
tributyl 2-amino-2-hydroxyethane-1,1,1-tricarboxylate
CID 141106294

Frequently Asked Questions

What is the IUPAC name of butyl 6-hydroxy-4,4-dimethyl-2-methylideneheptanoate?
The IUPAC name of butyl 6-hydroxy-4,4-dimethyl-2-methylideneheptanoate (CID 138965828) is butyl 6-hydroxy-4,4-dimethyl-2-methylideneheptanoate.
What is the SMILES notation for butyl 6-hydroxy-4,4-dimethyl-2-methylideneheptanoate?
The canonical SMILES for butyl 6-hydroxy-4,4-dimethyl-2-methylideneheptanoate is C=C(CC(C)(C)CC(C)O)C(=O)OCCCC.
What is the InChIKey of butyl 6-hydroxy-4,4-dimethyl-2-methylideneheptanoate?
The InChIKey is PBRSPCGZASAAQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26O3/c1-6-7-8-17-13(16)11(2)9-14(4,5)10-12(3)15/h12,15H,2,6-10H2,1,3-5H3.
What are the key properties of butyl 6-hydroxy-4,4-dimethyl-2-methylideneheptanoate?
butyl 6-hydroxy-4,4-dimethyl-2-methylideneheptanoate has a molecular weight of 242.36 g/mol, XLogP of 3.07, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 6-hydroxy-4,4-dimethyl-2-methylideneheptanoate is sourced from PubChem (CID 138965828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).