(3S,6E,10E,14E)-6,10,14-trimethyl-2-methylidenehexadeca-6,10,14-triene-1,3,16-triol

C20H34O3 — CID 163039098

IUPAC(3S,6E,10E,14E)-6,10,14-trimethyl-2-methylidenehexadeca-6,10,14-triene-1,3,16-triol
SMILESC=C(CO)[C@@H](O)CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CO
InChIInChI=1S/C20H34O3/c1-16(8-6-10-18(3)13-14-21)7-5-9-17(2)11-12-20(23)19(4)15-22/h8-9,13,20-23H,4-7,10-12,14-15H2,1-3H3/b16-8+,17-9+,18-13+/t20-/m0/s1
InChIKeyVFIAQLHHYUJOJN-MNLZMQHZSA-N
MW322.49 g/mol
LogP4.07
Rot. Bonds12

About (3S,6E,10E,14E)-6,10,14-trimethyl-2-methylidenehexadeca-6,10,14-triene-1,3,16-triol

(3S,6E,10E,14E)-6,10,14-trimethyl-2-methylidenehexadeca-6,10,14-triene-1,3,16-triol (PubChem CID 163039098) has the molecular formula C20H34O3 and a molecular weight of 322.49 g/mol. Its IUPAC name is (3S,6E,10E,14E)-6,10,14-trimethyl-2-methylidenehexadeca-6,10,14-triene-1,3,16-triol.

Molecular Properties

Compound Name(3S,6E,10E,14E)-6,10,14-trimethyl-2-methylidenehexadeca-6,10,14-triene-1,3,16-triol
PubChem CID163039098
Molecular FormulaC20H34O3
Molecular Weight322.49 g/mol
Exact Mass322.25
IUPAC Name(3S,6E,10E,14E)-6,10,14-trimethyl-2-methylidenehexadeca-6,10,14-triene-1,3,16-triol
SMILESC=C(CO)[C@@H](O)CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CO
InChIInChI=1S/C20H34O3/c1-16(8-6-10-18(3)13-14-21)7-5-9-17(2)11-12-20(23)19(4)15-22/h8-9,13,20-23H,4-7,10-12,14-15H2,1-3H3/b16-8+,17-9+,18-13+/t20-/m0/s1
InChIKeyVFIAQLHHYUJOJN-MNLZMQHZSA-N
XLogP4.07
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.49
LogP ≤ 54.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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 (3S,6E,10E,14E)-6,10,14-trimethyl-2-methylidenehexadeca-6,10,14-triene-1,3,16-triol?
The IUPAC name of (3S,6E,10E,14E)-6,10,14-trimethyl-2-methylidenehexadeca-6,10,14-triene-1,3,16-triol (CID 163039098) is (3S,6E,10E,14E)-6,10,14-trimethyl-2-methylidenehexadeca-6,10,14-triene-1,3,16-triol.
What is the SMILES notation for (3S,6E,10E,14E)-6,10,14-trimethyl-2-methylidenehexadeca-6,10,14-triene-1,3,16-triol?
The canonical SMILES for (3S,6E,10E,14E)-6,10,14-trimethyl-2-methylidenehexadeca-6,10,14-triene-1,3,16-triol is C=C(CO)[C@@H](O)CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CO.
What is the InChIKey of (3S,6E,10E,14E)-6,10,14-trimethyl-2-methylidenehexadeca-6,10,14-triene-1,3,16-triol?
The InChIKey is VFIAQLHHYUJOJN-MNLZMQHZSA-N. The full InChI is InChI=1S/C20H34O3/c1-16(8-6-10-18(3)13-14-21)7-5-9-17(2)11-12-20(23)19(4)15-22/h8-9,13,20-23H,4-7,10-12,14-15H2,1-3H3/b16-8+,17-9+,18-13+/t20-/m0/s1.
What are the key properties of (3S,6E,10E,14E)-6,10,14-trimethyl-2-methylidenehexadeca-6,10,14-triene-1,3,16-triol?
(3S,6E,10E,14E)-6,10,14-trimethyl-2-methylidenehexadeca-6,10,14-triene-1,3,16-triol has a molecular weight of 322.49 g/mol, XLogP of 4.07, 12 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6E,10E,14E)-6,10,14-trimethyl-2-methylidenehexadeca-6,10,14-triene-1,3,16-triol is sourced from PubChem (CID 163039098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).