1,12-bis[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,9-dimethyldodeca-4,8-diene-1,12-diol

C30H54O6 — CID 74319001

IUPAC1,12-bis[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,9-dimethyldodeca-4,8-diene-1,12-diol
SMILESCC(=CCCC=C(C)CCC(O)C1(C)CCC(C(C)(C)O)O1)CCC(O)C1(C)CCC(C(C)(C)O)O1
InChIInChI=1S/C30H54O6/c1-21(13-15-23(31)29(7)19-17-25(35-29)27(3,4)33)11-9-10-12-22(2)14-16-24(32)30(8)20-18-26(36-30)28(5,6)34/h11-12,23-26,31-34H,9-10,13-20H2,1-8H3
InChIKeyPIXGUMZAPNRCDR-UHFFFAOYSA-N
MW510.76 g/mol
LogP5.36
Rot. Bonds13

About 1,12-bis[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,9-dimethyldodeca-4,8-diene-1,12-diol

1,12-bis[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,9-dimethyldodeca-4,8-diene-1,12-diol (PubChem CID 74319001) has the molecular formula C30H54O6 and a molecular weight of 510.76 g/mol. Its IUPAC name is 1,12-bis[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,9-dimethyldodeca-4,8-diene-1,12-diol.

Molecular Properties

Compound Name1,12-bis[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,9-dimethyldodeca-4,8-diene-1,12-diol
PubChem CID74319001
Molecular FormulaC30H54O6
Molecular Weight510.76 g/mol
Exact Mass510.39
IUPAC Name1,12-bis[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,9-dimethyldodeca-4,8-diene-1,12-diol
SMILESCC(=CCCC=C(C)CCC(O)C1(C)CCC(C(C)(C)O)O1)CCC(O)C1(C)CCC(C(C)(C)O)O1
InChIInChI=1S/C30H54O6/c1-21(13-15-23(31)29(7)19-17-25(35-29)27(3,4)33)11-9-10-12-22(2)14-16-24(32)30(8)20-18-26(36-30)28(5,6)34/h11-12,23-26,31-34H,9-10,13-20H2,1-8H3
InChIKeyPIXGUMZAPNRCDR-UHFFFAOYSA-N
XLogP5.36
TPSA99.38 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.76
LogP ≤ 55.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,12-bis[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,9-dimethyldodeca-4,8-diene-1,12-diol?
The IUPAC name of 1,12-bis[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,9-dimethyldodeca-4,8-diene-1,12-diol (CID 74319001) is 1,12-bis[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,9-dimethyldodeca-4,8-diene-1,12-diol.
What is the SMILES notation for 1,12-bis[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,9-dimethyldodeca-4,8-diene-1,12-diol?
The canonical SMILES for 1,12-bis[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,9-dimethyldodeca-4,8-diene-1,12-diol is CC(=CCCC=C(C)CCC(O)C1(C)CCC(C(C)(C)O)O1)CCC(O)C1(C)CCC(C(C)(C)O)O1.
What is the InChIKey of 1,12-bis[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,9-dimethyldodeca-4,8-diene-1,12-diol?
The InChIKey is PIXGUMZAPNRCDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H54O6/c1-21(13-15-23(31)29(7)19-17-25(35-29)27(3,4)33)11-9-10-12-22(2)14-16-24(32)30(8)20-18-26(36-30)28(5,6)34/h11-12,23-26,31-34H,9-10,13-20H2,1-8H3.
What are the key properties of 1,12-bis[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,9-dimethyldodeca-4,8-diene-1,12-diol?
1,12-bis[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,9-dimethyldodeca-4,8-diene-1,12-diol has a molecular weight of 510.76 g/mol, XLogP of 5.36, 13 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,12-bis[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,9-dimethyldodeca-4,8-diene-1,12-diol is sourced from PubChem (CID 74319001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).