methyl (3S,4S,5E,7E)-4-hydroxy-3,5,7,9,9-pentamethyl-2-methylidenedeca-5,7-dienoate

C17H28O3 — CID 100990320

IUPACmethyl (3S,4S,5E,7E)-4-hydroxy-3,5,7,9,9-pentamethyl-2-methylidenedeca-5,7-dienoate
SMILESC=C(C(=O)OC)[C@H](C)[C@H](O)/C(C)=C/C(C)=C/C(C)(C)C
InChIInChI=1S/C17H28O3/c1-11(10-17(5,6)7)9-12(2)15(18)13(3)14(4)16(19)20-8/h9-10,13,15,18H,4H2,1-3,5-8H3/b11-10+,12-9+/t13-,15+/m0/s1
InChIKeyWTZRWZOQDYISBU-ZOBKZQINSA-N
MW280.41 g/mol
LogP3.65
Rot. Bonds5

About methyl (3S,4S,5E,7E)-4-hydroxy-3,5,7,9,9-pentamethyl-2-methylidenedeca-5,7-dienoate

methyl (3S,4S,5E,7E)-4-hydroxy-3,5,7,9,9-pentamethyl-2-methylidenedeca-5,7-dienoate (PubChem CID 100990320) has the molecular formula C17H28O3 and a molecular weight of 280.41 g/mol. Its IUPAC name is methyl (3S,4S,5E,7E)-4-hydroxy-3,5,7,9,9-pentamethyl-2-methylidenedeca-5,7-dienoate.

Molecular Properties

Compound Namemethyl (3S,4S,5E,7E)-4-hydroxy-3,5,7,9,9-pentamethyl-2-methylidenedeca-5,7-dienoate
PubChem CID100990320
Molecular FormulaC17H28O3
Molecular Weight280.41 g/mol
Exact Mass280.20
IUPAC Namemethyl (3S,4S,5E,7E)-4-hydroxy-3,5,7,9,9-pentamethyl-2-methylidenedeca-5,7-dienoate
SMILESC=C(C(=O)OC)[C@H](C)[C@H](O)/C(C)=C/C(C)=C/C(C)(C)C
InChIInChI=1S/C17H28O3/c1-11(10-17(5,6)7)9-12(2)15(18)13(3)14(4)16(19)20-8/h9-10,13,15,18H,4H2,1-3,5-8H3/b11-10+,12-9+/t13-,15+/m0/s1
InChIKeyWTZRWZOQDYISBU-ZOBKZQINSA-N
XLogP3.65
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.41
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of methyl (3S,4S,5E,7E)-4-hydroxy-3,5,7,9,9-pentamethyl-2-methylidenedeca-5,7-dienoate?
The IUPAC name of methyl (3S,4S,5E,7E)-4-hydroxy-3,5,7,9,9-pentamethyl-2-methylidenedeca-5,7-dienoate (CID 100990320) is methyl (3S,4S,5E,7E)-4-hydroxy-3,5,7,9,9-pentamethyl-2-methylidenedeca-5,7-dienoate.
What is the SMILES notation for methyl (3S,4S,5E,7E)-4-hydroxy-3,5,7,9,9-pentamethyl-2-methylidenedeca-5,7-dienoate?
The canonical SMILES for methyl (3S,4S,5E,7E)-4-hydroxy-3,5,7,9,9-pentamethyl-2-methylidenedeca-5,7-dienoate is C=C(C(=O)OC)[C@H](C)[C@H](O)/C(C)=C/C(C)=C/C(C)(C)C.
What is the InChIKey of methyl (3S,4S,5E,7E)-4-hydroxy-3,5,7,9,9-pentamethyl-2-methylidenedeca-5,7-dienoate?
The InChIKey is WTZRWZOQDYISBU-ZOBKZQINSA-N. The full InChI is InChI=1S/C17H28O3/c1-11(10-17(5,6)7)9-12(2)15(18)13(3)14(4)16(19)20-8/h9-10,13,15,18H,4H2,1-3,5-8H3/b11-10+,12-9+/t13-,15+/m0/s1.
What are the key properties of methyl (3S,4S,5E,7E)-4-hydroxy-3,5,7,9,9-pentamethyl-2-methylidenedeca-5,7-dienoate?
methyl (3S,4S,5E,7E)-4-hydroxy-3,5,7,9,9-pentamethyl-2-methylidenedeca-5,7-dienoate has a molecular weight of 280.41 g/mol, XLogP of 3.65, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S,4S,5E,7E)-4-hydroxy-3,5,7,9,9-pentamethyl-2-methylidenedeca-5,7-dienoate is sourced from PubChem (CID 100990320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).