(E,3R,5R)-3,5,11-trihydroxy-2,10,12-trimethyltetradec-8-enoic acid

C17H32O5 — CID 162679351

IUPAC(E,3R,5R)-3,5,11-trihydroxy-2,10,12-trimethyltetradec-8-enoic acid
SMILESCCC(C)C(O)C(C)/C=C/CC[C@@H](O)C[C@@H](O)C(C)C(=O)O
InChIInChI=1S/C17H32O5/c1-5-11(2)16(20)12(3)8-6-7-9-14(18)10-15(19)13(4)17(21)22/h6,8,11-16,18-20H,5,7,9-10H2,1-4H3,(H,21,22)/b8-6+/t11?,12?,13?,14-,15-,16?/m1/s1
InChIKeyCFMKVZLLXFODQC-IPFREJQMSA-N
MW316.44 g/mol
LogP2.20
Rot. Bonds11

About (E,3R,5R)-3,5,11-trihydroxy-2,10,12-trimethyltetradec-8-enoic acid

(E,3R,5R)-3,5,11-trihydroxy-2,10,12-trimethyltetradec-8-enoic acid (PubChem CID 162679351) has the molecular formula C17H32O5 and a molecular weight of 316.44 g/mol. Its IUPAC name is (E,3R,5R)-3,5,11-trihydroxy-2,10,12-trimethyltetradec-8-enoic acid.

Molecular Properties

Compound Name(E,3R,5R)-3,5,11-trihydroxy-2,10,12-trimethyltetradec-8-enoic acid
PubChem CID162679351
Molecular FormulaC17H32O5
Molecular Weight316.44 g/mol
Exact Mass316.22
IUPAC Name(E,3R,5R)-3,5,11-trihydroxy-2,10,12-trimethyltetradec-8-enoic acid
SMILESCCC(C)C(O)C(C)/C=C/CC[C@@H](O)C[C@@H](O)C(C)C(=O)O
InChIInChI=1S/C17H32O5/c1-5-11(2)16(20)12(3)8-6-7-9-14(18)10-15(19)13(4)17(21)22/h6,8,11-16,18-20H,5,7,9-10H2,1-4H3,(H,21,22)/b8-6+/t11?,12?,13?,14-,15-,16?/m1/s1
InChIKeyCFMKVZLLXFODQC-IPFREJQMSA-N
XLogP2.20
TPSA97.99 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.44
LogP ≤ 52.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E,3R,5R)-3,5,11-trihydroxy-2,10,12-trimethyltetradec-8-enoic acid?
The IUPAC name of (E,3R,5R)-3,5,11-trihydroxy-2,10,12-trimethyltetradec-8-enoic acid (CID 162679351) is (E,3R,5R)-3,5,11-trihydroxy-2,10,12-trimethyltetradec-8-enoic acid.
What is the SMILES notation for (E,3R,5R)-3,5,11-trihydroxy-2,10,12-trimethyltetradec-8-enoic acid?
The canonical SMILES for (E,3R,5R)-3,5,11-trihydroxy-2,10,12-trimethyltetradec-8-enoic acid is CCC(C)C(O)C(C)/C=C/CC[C@@H](O)C[C@@H](O)C(C)C(=O)O.
What is the InChIKey of (E,3R,5R)-3,5,11-trihydroxy-2,10,12-trimethyltetradec-8-enoic acid?
The InChIKey is CFMKVZLLXFODQC-IPFREJQMSA-N. The full InChI is InChI=1S/C17H32O5/c1-5-11(2)16(20)12(3)8-6-7-9-14(18)10-15(19)13(4)17(21)22/h6,8,11-16,18-20H,5,7,9-10H2,1-4H3,(H,21,22)/b8-6+/t11?,12?,13?,14-,15-,16?/m1/s1.
What are the key properties of (E,3R,5R)-3,5,11-trihydroxy-2,10,12-trimethyltetradec-8-enoic acid?
(E,3R,5R)-3,5,11-trihydroxy-2,10,12-trimethyltetradec-8-enoic acid has a molecular weight of 316.44 g/mol, XLogP of 2.20, 11 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E,3R,5R)-3,5,11-trihydroxy-2,10,12-trimethyltetradec-8-enoic acid is sourced from PubChem (CID 162679351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).