2,3-dihydroxypropyl 2-methyl-3-octoxybut-2-enoate

C16H30O5 — CID 57121616

IUPAC2,3-dihydroxypropyl 2-methyl-3-octoxybut-2-enoate
SMILESCCCCCCCCOC(C)=C(C)C(=O)OCC(O)CO
InChIInChI=1S/C16H30O5/c1-4-5-6-7-8-9-10-20-14(3)13(2)16(19)21-12-15(18)11-17/h15,17-18H,4-12H2,1-3H3
InChIKeySFVOVXJDHCVNHX-UHFFFAOYSA-N
MW302.41 g/mol
LogP2.55
Rot. Bonds12

About 2,3-dihydroxypropyl 2-methyl-3-octoxybut-2-enoate

2,3-dihydroxypropyl 2-methyl-3-octoxybut-2-enoate (PubChem CID 57121616) has the molecular formula C16H30O5 and a molecular weight of 302.41 g/mol. Its IUPAC name is 2,3-dihydroxypropyl 2-methyl-3-octoxybut-2-enoate.

Molecular Properties

Compound Name2,3-dihydroxypropyl 2-methyl-3-octoxybut-2-enoate
PubChem CID57121616
Molecular FormulaC16H30O5
Molecular Weight302.41 g/mol
Exact Mass302.21
IUPAC Name2,3-dihydroxypropyl 2-methyl-3-octoxybut-2-enoate
SMILESCCCCCCCCOC(C)=C(C)C(=O)OCC(O)CO
InChIInChI=1S/C16H30O5/c1-4-5-6-7-8-9-10-20-14(3)13(2)16(19)21-12-15(18)11-17/h15,17-18H,4-12H2,1-3H3
InChIKeySFVOVXJDHCVNHX-UHFFFAOYSA-N
XLogP2.55
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.41
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,3-dihydroxypropyl 2-methyl-3-octoxybut-2-enoate?
The IUPAC name of 2,3-dihydroxypropyl 2-methyl-3-octoxybut-2-enoate (CID 57121616) is 2,3-dihydroxypropyl 2-methyl-3-octoxybut-2-enoate.
What is the SMILES notation for 2,3-dihydroxypropyl 2-methyl-3-octoxybut-2-enoate?
The canonical SMILES for 2,3-dihydroxypropyl 2-methyl-3-octoxybut-2-enoate is CCCCCCCCOC(C)=C(C)C(=O)OCC(O)CO.
What is the InChIKey of 2,3-dihydroxypropyl 2-methyl-3-octoxybut-2-enoate?
The InChIKey is SFVOVXJDHCVNHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30O5/c1-4-5-6-7-8-9-10-20-14(3)13(2)16(19)21-12-15(18)11-17/h15,17-18H,4-12H2,1-3H3.
What are the key properties of 2,3-dihydroxypropyl 2-methyl-3-octoxybut-2-enoate?
2,3-dihydroxypropyl 2-methyl-3-octoxybut-2-enoate has a molecular weight of 302.41 g/mol, XLogP of 2.55, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydroxypropyl 2-methyl-3-octoxybut-2-enoate is sourced from PubChem (CID 57121616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).