ethane;(6E,8E)-1,4,15-trimethoxy-6,10,14-trimethylheptadeca-6,8-diene-1,11-diol

C25H50O5 — CID 145368408

IUPACethane;(6E,8E)-1,4,15-trimethoxy-6,10,14-trimethylheptadeca-6,8-diene-1,11-diol
SMILESCC.CCC(OC)C(C)CCC(O)C(C)/C=C/C=C(\C)CC(CCC(O)OC)OC
InChIInChI=1S/C23H44O5.C2H6/c1-8-22(27-6)19(4)12-14-21(24)18(3)11-9-10-17(2)16-20(26-5)13-15-23(25)28-7;1-2/h9-11,18-25H,8,12-16H2,1-7H3;1-2H3/b11-9+,17-10+;
InChIKeyCQVLIXUCSWEWQD-FFTBIALNSA-N
MW430.67 g/mol
LogP5.50
Rot. Bonds16

About ethane;(6E,8E)-1,4,15-trimethoxy-6,10,14-trimethylheptadeca-6,8-diene-1,11-diol

ethane;(6E,8E)-1,4,15-trimethoxy-6,10,14-trimethylheptadeca-6,8-diene-1,11-diol (PubChem CID 145368408) has the molecular formula C25H50O5 and a molecular weight of 430.67 g/mol. Its IUPAC name is ethane;(6E,8E)-1,4,15-trimethoxy-6,10,14-trimethylheptadeca-6,8-diene-1,11-diol.

Molecular Properties

Compound Nameethane;(6E,8E)-1,4,15-trimethoxy-6,10,14-trimethylheptadeca-6,8-diene-1,11-diol
PubChem CID145368408
Molecular FormulaC25H50O5
Molecular Weight430.67 g/mol
Exact Mass430.37
IUPAC Nameethane;(6E,8E)-1,4,15-trimethoxy-6,10,14-trimethylheptadeca-6,8-diene-1,11-diol
SMILESCC.CCC(OC)C(C)CCC(O)C(C)/C=C/C=C(\C)CC(CCC(O)OC)OC
InChIInChI=1S/C23H44O5.C2H6/c1-8-22(27-6)19(4)12-14-21(24)18(3)11-9-10-17(2)16-20(26-5)13-15-23(25)28-7;1-2/h9-11,18-25H,8,12-16H2,1-7H3;1-2H3/b11-9+,17-10+;
InChIKeyCQVLIXUCSWEWQD-FFTBIALNSA-N
XLogP5.50
TPSA68.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.67
LogP ≤ 55.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze ethane;(6E,8E)-1,4,15-trimethoxy-6,10,14-trimethylheptadeca-6,8-diene-1,11-diol with MolForge

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Related Compounds

(3E,5E)-8-methoxy-1-[2-(3-methoxypentan-2-yl)cyclopropyl]-2,6-dimethylundeca-3,5-diene-1,11-diol
CID 145368393
(6E,8E)-1,2,4,15-tetramethoxy-6,14-dimethylheptadeca-6,8-dien-1-ol
CID 130424679
methanol;(3E,5E)-8,10,11-trimethoxy-1-[3-(3-methoxypentan-2-yl)oxiran-2-yl]-2,6-dimethylundeca-3,5-diene-1,11-diol
CID 145368377
(6E,8E,13S)-1,2,15-trimethoxy-6,10,14-trimethylheptadeca-6,8-diene-1,11,13-triol
CID 145368477
5-methoxy-3-methyloct-2-enal
CID 91583504
5-methoxy-3,6-dimethylnon-2-enal
CID 123310821
(3E,5E)-8,10,11-trimethoxy-1-[2-(3-methoxypentan-2-yl)cyclopropyl]-6-methylundeca-3,5-diene-1,11-diol
CID 145368442
ethane;bis(1-methoxybutan-1-ol)
CID 144737274
3-methoxyheptan-4-ol
CID 54045994
(3R,4S,9R,11R)-3-methoxy-4-methyldotriacontane-9,11-diol
CID 102107820
(2R,4E,6E,8S)-2,4,8-trimethyldeca-4,6-dien-1-ol
CID 24773196
(6S,7R)-7-methoxy-6-methylnonanal
CID 24879565

Frequently Asked Questions

What is the IUPAC name of ethane;(6E,8E)-1,4,15-trimethoxy-6,10,14-trimethylheptadeca-6,8-diene-1,11-diol?
The IUPAC name of ethane;(6E,8E)-1,4,15-trimethoxy-6,10,14-trimethylheptadeca-6,8-diene-1,11-diol (CID 145368408) is ethane;(6E,8E)-1,4,15-trimethoxy-6,10,14-trimethylheptadeca-6,8-diene-1,11-diol.
What is the SMILES notation for ethane;(6E,8E)-1,4,15-trimethoxy-6,10,14-trimethylheptadeca-6,8-diene-1,11-diol?
The canonical SMILES for ethane;(6E,8E)-1,4,15-trimethoxy-6,10,14-trimethylheptadeca-6,8-diene-1,11-diol is CC.CCC(OC)C(C)CCC(O)C(C)/C=C/C=C(\C)CC(CCC(O)OC)OC.
What is the InChIKey of ethane;(6E,8E)-1,4,15-trimethoxy-6,10,14-trimethylheptadeca-6,8-diene-1,11-diol?
The InChIKey is CQVLIXUCSWEWQD-FFTBIALNSA-N. The full InChI is InChI=1S/C23H44O5.C2H6/c1-8-22(27-6)19(4)12-14-21(24)18(3)11-9-10-17(2)16-20(26-5)13-15-23(25)28-7;1-2/h9-11,18-25H,8,12-16H2,1-7H3;1-2H3/b11-9+,17-10+;.
What are the key properties of ethane;(6E,8E)-1,4,15-trimethoxy-6,10,14-trimethylheptadeca-6,8-diene-1,11-diol?
ethane;(6E,8E)-1,4,15-trimethoxy-6,10,14-trimethylheptadeca-6,8-diene-1,11-diol has a molecular weight of 430.67 g/mol, XLogP of 5.50, 16 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(6E,8E)-1,4,15-trimethoxy-6,10,14-trimethylheptadeca-6,8-diene-1,11-diol is sourced from PubChem (CID 145368408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).