(3Z,7Z)-4-ethyl-2-methoxy-10,13-dimethyl-5,6,9-trimethylidenepentadeca-1,3,7-triene;methanamine;propane;hydrate

C30H59NO2 — CID 142282503

IUPAC(3Z,7Z)-4-ethyl-2-methoxy-10,13-dimethyl-5,6,9-trimethylidenepentadeca-1,3,7-triene;methanamine;propane;hydrate
SMILESC=C(/C=C(/CC)C(=C)C(=C)/C=C\C(=C)C(C)CCC(C)CC)OC.CCC.CCC.CN.O
InChIInChI=1S/C23H36O.2C3H8.CH5N.H2O/c1-10-17(3)12-13-18(4)19(5)14-15-20(6)22(8)23(11-2)16-21(7)24-9;2*1-3-2;1-2;/h14-18H,5-8,10-13H2,1-4,9H3;2*3H2,1-2H3;2H2,1H3;1H2/b15-14-,23-16-;;;;
InChIKeyUCFRSNSSAAQZFW-TXBRNDOYSA-N
MW465.81 g/mol
LogP8.75
Rot. Bonds12

About (3Z,7Z)-4-ethyl-2-methoxy-10,13-dimethyl-5,6,9-trimethylidenepentadeca-1,3,7-triene;methanamine;propane;hydrate

(3Z,7Z)-4-ethyl-2-methoxy-10,13-dimethyl-5,6,9-trimethylidenepentadeca-1,3,7-triene;methanamine;propane;hydrate (PubChem CID 142282503) has the molecular formula C30H59NO2 and a molecular weight of 465.81 g/mol. Its IUPAC name is (3Z,7Z)-4-ethyl-2-methoxy-10,13-dimethyl-5,6,9-trimethylidenepentadeca-1,3,7-triene;methanamine;propane;hydrate.

Molecular Properties

Compound Name(3Z,7Z)-4-ethyl-2-methoxy-10,13-dimethyl-5,6,9-trimethylidenepentadeca-1,3,7-triene;methanamine;propane;hydrate
PubChem CID142282503
Molecular FormulaC30H59NO2
Molecular Weight465.81 g/mol
Exact Mass465.45
IUPAC Name(3Z,7Z)-4-ethyl-2-methoxy-10,13-dimethyl-5,6,9-trimethylidenepentadeca-1,3,7-triene;methanamine;propane;hydrate
SMILESC=C(/C=C(/CC)C(=C)C(=C)/C=C\C(=C)C(C)CCC(C)CC)OC.CCC.CCC.CN.O
InChIInChI=1S/C23H36O.2C3H8.CH5N.H2O/c1-10-17(3)12-13-18(4)19(5)14-15-20(6)22(8)23(11-2)16-21(7)24-9;2*1-3-2;1-2;/h14-18H,5-8,10-13H2,1-4,9H3;2*3H2,1-2H3;2H2,1H3;1H2/b15-14-,23-16-;;;;
InChIKeyUCFRSNSSAAQZFW-TXBRNDOYSA-N
XLogP8.75
TPSA66.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.81
LogP ≤ 58.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

(3Z,7Z)-2-methoxy-10,13-dimethyl-5,6,9-trimethylidenepentadeca-1,3,7-triene;propane
CID 142282906
(3Z)-2-methoxy-6,9-dimethyl-5-methylideneundeca-1,3-diene;propane
CID 144723412
ethane;(3Z)-2-methoxy-6,9-dimethyl-5-methylideneundeca-1,3-diene
CID 144723414
(3Z,7Z)-2-ethoxy-10-methyl-5,6,9-trimethylidenetetradeca-1,3,7-triene;methanamine
CID 144896590
N-methoxysulfanyl-N-methylmethanamine;(3Z,7Z)-2-methoxy-4,10,13-trimethyl-5,6,9-trimethylidenepentadeca-1,3,7-triene;propane
CID 145235096
ethane;(3Z,7Z)-2-methoxy-3,4,10,13-tetramethyl-5,6,9-trimethylidenepentadeca-1,3,7-triene;propane
CID 145258423
methoxymethane;(3Z,7Z)-2-methoxy-7,10,13-trimethyl-5,6,9-trimethylidenetetradeca-1,3,7-triene
CID 145309459
(3Z,7Z,11Z)-4-ethyl-2-methoxy-14,17-dimethyl-5,6,9,10,13-pentamethylidenenonadeca-1,3,7,11-tetraene
CID 142281977
(3Z,7Z)-4-ethyl-2-methoxy-10,13-dimethyl-5,6,9-trimethylidenepentadeca-1,3,7-triene
CID 142282504
(3Z,7Z,11Z)-8-ethyl-2-methoxy-14,17-dimethyl-5,6,9,10,13-pentamethylidenenonadeca-1,3,7,11-tetraene
CID 142282893
(3Z,7Z)-2-methoxy-10,13-dimethyl-5,6,9-trimethylidenepentadeca-1,3,7-triene
CID 142282907
(3Z,7Z)-2-methoxy-4,10,13-trimethyl-5,6,9-trimethylidenepentadeca-1,3,7-triene
CID 145235097

Frequently Asked Questions

What is the IUPAC name of (3Z,7Z)-4-ethyl-2-methoxy-10,13-dimethyl-5,6,9-trimethylidenepentadeca-1,3,7-triene;methanamine;propane;hydrate?
The IUPAC name of (3Z,7Z)-4-ethyl-2-methoxy-10,13-dimethyl-5,6,9-trimethylidenepentadeca-1,3,7-triene;methanamine;propane;hydrate (CID 142282503) is (3Z,7Z)-4-ethyl-2-methoxy-10,13-dimethyl-5,6,9-trimethylidenepentadeca-1,3,7-triene;methanamine;propane;hydrate.
What is the SMILES notation for (3Z,7Z)-4-ethyl-2-methoxy-10,13-dimethyl-5,6,9-trimethylidenepentadeca-1,3,7-triene;methanamine;propane;hydrate?
The canonical SMILES for (3Z,7Z)-4-ethyl-2-methoxy-10,13-dimethyl-5,6,9-trimethylidenepentadeca-1,3,7-triene;methanamine;propane;hydrate is C=C(/C=C(/CC)C(=C)C(=C)/C=C\C(=C)C(C)CCC(C)CC)OC.CCC.CCC.CN.O.
What is the InChIKey of (3Z,7Z)-4-ethyl-2-methoxy-10,13-dimethyl-5,6,9-trimethylidenepentadeca-1,3,7-triene;methanamine;propane;hydrate?
The InChIKey is UCFRSNSSAAQZFW-TXBRNDOYSA-N. The full InChI is InChI=1S/C23H36O.2C3H8.CH5N.H2O/c1-10-17(3)12-13-18(4)19(5)14-15-20(6)22(8)23(11-2)16-21(7)24-9;2*1-3-2;1-2;/h14-18H,5-8,10-13H2,1-4,9H3;2*3H2,1-2H3;2H2,1H3;1H2/b15-14-,23-16-;;;;.
What are the key properties of (3Z,7Z)-4-ethyl-2-methoxy-10,13-dimethyl-5,6,9-trimethylidenepentadeca-1,3,7-triene;methanamine;propane;hydrate?
(3Z,7Z)-4-ethyl-2-methoxy-10,13-dimethyl-5,6,9-trimethylidenepentadeca-1,3,7-triene;methanamine;propane;hydrate has a molecular weight of 465.81 g/mol, XLogP of 8.75, 12 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,7Z)-4-ethyl-2-methoxy-10,13-dimethyl-5,6,9-trimethylidenepentadeca-1,3,7-triene;methanamine;propane;hydrate is sourced from PubChem (CID 142282503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).