1-[chloro-[(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enoxy]methyl]cyclohexa-1,3-diene

C27H47ClO — CID 172834742

IUPAC1-[chloro-[(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enoxy]methyl]cyclohexa-1,3-diene
SMILESC/C(=C\COC(Cl)C1=CC=CCC1)CCC[C@H](C)CCC[C@H](C)CCCC(C)C
InChIInChI=1S/C27H47ClO/c1-22(2)12-9-13-23(3)14-10-15-24(4)16-11-17-25(5)20-21-29-27(28)26-18-7-6-8-19-26/h6-7,18,20,22-24,27H,8-17,19,21H2,1-5H3/b25-20+/t23-,24-,27?/m1/s1
InChIKeyVZPFTRCQRYWOKF-IGZWYNLASA-N
MW423.13 g/mol
LogP9.23
Rot. Bonds16

About 1-[chloro-[(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enoxy]methyl]cyclohexa-1,3-diene

1-[chloro-[(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enoxy]methyl]cyclohexa-1,3-diene (PubChem CID 172834742) has the molecular formula C27H47ClO and a molecular weight of 423.13 g/mol. Its IUPAC name is 1-[chloro-[(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enoxy]methyl]cyclohexa-1,3-diene.

Molecular Properties

Compound Name1-[chloro-[(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enoxy]methyl]cyclohexa-1,3-diene
PubChem CID172834742
Molecular FormulaC27H47ClO
Molecular Weight423.13 g/mol
Exact Mass422.33
IUPAC Name1-[chloro-[(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enoxy]methyl]cyclohexa-1,3-diene
SMILESC/C(=C\COC(Cl)C1=CC=CCC1)CCC[C@H](C)CCC[C@H](C)CCCC(C)C
InChIInChI=1S/C27H47ClO/c1-22(2)12-9-13-23(3)14-10-15-24(4)16-11-17-25(5)20-21-29-27(28)26-18-7-6-8-19-26/h6-7,18,20,22-24,27H,8-17,19,21H2,1-5H3/b25-20+/t23-,24-,27?/m1/s1
InChIKeyVZPFTRCQRYWOKF-IGZWYNLASA-N
XLogP9.23
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds16
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.13
LogP ≤ 59.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1-[chloro-[(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enoxy]methyl]cyclohexa-1,3-diene with MolForge

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Related Compounds

(2R,3S)-4-(3,7,11,15-tetramethylhexadec-2-enoxy)butane-1,2,3-triol
CID 123911046
(E)-3,7,11,15-tetramethyl(2,5,6,9,10,13,14-13C7)hexadec-2-en-1-ol
CID 10638184
CID 160640482
CID 160640482
(E,7S,11S)-1-bromo-3,7,11,15-tetramethylhexadec-2-ene
CID 12905050
(E,7R,11R)-1-bromo-3,7,11,15-tetramethylhexadec-2-ene
CID 12905048
(E)-3,7,11,15,20,24,28-heptamethylnonacos-2-en-1-ol
CID 174796442
3-[(7R,11R)-3,7,11,15-tetramethylhexadec-2-enoxy]propan-1-amine
CID 154265391
bis[(7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl] decanedioate
CID 173326109
[(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl] prop-2-enoate
CID 139683375
[(Z)-3,7,11,15-tetramethylhexadec-2-enyl] (Z)-5,9,13,17-tetramethyloctadec-4-enoate
CID 24840687
(E)-2,2,5,9,13-pentamethyltetradec-4-ene
CID 58883085
(14E,19E)-2,6,10,14,20,24,28,32-octamethyltritriaconta-14,19-dien-17-one
CID 6272650

Frequently Asked Questions

What is the IUPAC name of 1-[chloro-[(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enoxy]methyl]cyclohexa-1,3-diene?
The IUPAC name of 1-[chloro-[(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enoxy]methyl]cyclohexa-1,3-diene (CID 172834742) is 1-[chloro-[(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enoxy]methyl]cyclohexa-1,3-diene.
What is the SMILES notation for 1-[chloro-[(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enoxy]methyl]cyclohexa-1,3-diene?
The canonical SMILES for 1-[chloro-[(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enoxy]methyl]cyclohexa-1,3-diene is C/C(=C\COC(Cl)C1=CC=CCC1)CCC[C@H](C)CCC[C@H](C)CCCC(C)C.
What is the InChIKey of 1-[chloro-[(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enoxy]methyl]cyclohexa-1,3-diene?
The InChIKey is VZPFTRCQRYWOKF-IGZWYNLASA-N. The full InChI is InChI=1S/C27H47ClO/c1-22(2)12-9-13-23(3)14-10-15-24(4)16-11-17-25(5)20-21-29-27(28)26-18-7-6-8-19-26/h6-7,18,20,22-24,27H,8-17,19,21H2,1-5H3/b25-20+/t23-,24-,27?/m1/s1.
What are the key properties of 1-[chloro-[(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enoxy]methyl]cyclohexa-1,3-diene?
1-[chloro-[(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enoxy]methyl]cyclohexa-1,3-diene has a molecular weight of 423.13 g/mol, XLogP of 9.23, 16 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[chloro-[(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enoxy]methyl]cyclohexa-1,3-diene is sourced from PubChem (CID 172834742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).