(2E,6E,12E,16E)-3,7,13,17,21-pentamethyl-10-prop-1-en-2-yldocosa-2,6,12,16,20-pentaen-1-ol

C30H50O — CID 11212487

IUPAC(2E,6E,12E,16E)-3,7,13,17,21-pentamethyl-10-prop-1-en-2-yldocosa-2,6,12,16,20-pentaen-1-ol
SMILESC=C(C)C(C/C=C(\C)CC/C=C(\C)CCC=C(C)C)CC/C(C)=C/CC/C(C)=C/CO
InChIInChI=1S/C30H50O/c1-24(2)12-9-13-26(5)14-10-15-27(6)18-20-30(25(3)4)21-19-28(7)16-11-17-29(8)22-23-31/h12,14,16,18,22,30-31H,3,9-11,13,15,17,19-21,23H2,1-2,4-8H3/b26-14+,27-18+,28-16+,29-22+
InChIKeyAUDADELPAKYMJB-DJJQKCAUSA-N
MW426.73 g/mol
LogP9.43
Rot. Bonds16

About (2E,6E,12E,16E)-3,7,13,17,21-pentamethyl-10-prop-1-en-2-yldocosa-2,6,12,16,20-pentaen-1-ol

(2E,6E,12E,16E)-3,7,13,17,21-pentamethyl-10-prop-1-en-2-yldocosa-2,6,12,16,20-pentaen-1-ol (PubChem CID 11212487) has the molecular formula C30H50O and a molecular weight of 426.73 g/mol. Its IUPAC name is (2E,6E,12E,16E)-3,7,13,17,21-pentamethyl-10-prop-1-en-2-yldocosa-2,6,12,16,20-pentaen-1-ol.

Molecular Properties

Compound Name(2E,6E,12E,16E)-3,7,13,17,21-pentamethyl-10-prop-1-en-2-yldocosa-2,6,12,16,20-pentaen-1-ol
PubChem CID11212487
Molecular FormulaC30H50O
Molecular Weight426.73 g/mol
Exact Mass426.39
IUPAC Name(2E,6E,12E,16E)-3,7,13,17,21-pentamethyl-10-prop-1-en-2-yldocosa-2,6,12,16,20-pentaen-1-ol
SMILESC=C(C)C(C/C=C(\C)CC/C=C(\C)CCC=C(C)C)CC/C(C)=C/CC/C(C)=C/CO
InChIInChI=1S/C30H50O/c1-24(2)12-9-13-26(5)14-10-15-27(6)18-20-30(25(3)4)21-19-28(7)16-11-17-29(8)22-23-31/h12,14,16,18,22,30-31H,3,9-11,13,15,17,19-21,23H2,1-2,4-8H3/b26-14+,27-18+,28-16+,29-22+
InChIKeyAUDADELPAKYMJB-DJJQKCAUSA-N
XLogP9.43
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds16
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.73
LogP ≤ 59.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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 (2E,6E,12E,16E)-3,7,13,17,21-pentamethyl-10-prop-1-en-2-yldocosa-2,6,12,16,20-pentaen-1-ol?
The IUPAC name of (2E,6E,12E,16E)-3,7,13,17,21-pentamethyl-10-prop-1-en-2-yldocosa-2,6,12,16,20-pentaen-1-ol (CID 11212487) is (2E,6E,12E,16E)-3,7,13,17,21-pentamethyl-10-prop-1-en-2-yldocosa-2,6,12,16,20-pentaen-1-ol.
What is the SMILES notation for (2E,6E,12E,16E)-3,7,13,17,21-pentamethyl-10-prop-1-en-2-yldocosa-2,6,12,16,20-pentaen-1-ol?
The canonical SMILES for (2E,6E,12E,16E)-3,7,13,17,21-pentamethyl-10-prop-1-en-2-yldocosa-2,6,12,16,20-pentaen-1-ol is C=C(C)C(C/C=C(\C)CC/C=C(\C)CCC=C(C)C)CC/C(C)=C/CC/C(C)=C/CO.
What is the InChIKey of (2E,6E,12E,16E)-3,7,13,17,21-pentamethyl-10-prop-1-en-2-yldocosa-2,6,12,16,20-pentaen-1-ol?
The InChIKey is AUDADELPAKYMJB-DJJQKCAUSA-N. The full InChI is InChI=1S/C30H50O/c1-24(2)12-9-13-26(5)14-10-15-27(6)18-20-30(25(3)4)21-19-28(7)16-11-17-29(8)22-23-31/h12,14,16,18,22,30-31H,3,9-11,13,15,17,19-21,23H2,1-2,4-8H3/b26-14+,27-18+,28-16+,29-22+.
What are the key properties of (2E,6E,12E,16E)-3,7,13,17,21-pentamethyl-10-prop-1-en-2-yldocosa-2,6,12,16,20-pentaen-1-ol?
(2E,6E,12E,16E)-3,7,13,17,21-pentamethyl-10-prop-1-en-2-yldocosa-2,6,12,16,20-pentaen-1-ol has a molecular weight of 426.73 g/mol, XLogP of 9.43, 16 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,6E,12E,16E)-3,7,13,17,21-pentamethyl-10-prop-1-en-2-yldocosa-2,6,12,16,20-pentaen-1-ol is sourced from PubChem (CID 11212487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).